# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_skp040_p2(1)uc
_database_code_depnum_ccdc_archive 'CCDC 2019953'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 N2 Si'
_chemical_formula_sum            'C24 H36 N2 Si'
_chemical_formula_weight         380.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.931(3)
_cell_length_b                   8.6942(17)
_cell_length_c                   18.187(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.50(3)
_cell_angle_gamma                90
_cell_volume                     2251.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8951
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10902
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.061
_diffrn_reflns_theta_min         2.348
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Stradivari
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3270
_reflns_number_total             4404
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.21755(3) 0.50622(5) 0.50694(2) 0.01533(11) Uani 1 1 d . . . . .
N1 N 0.19055(8) 0.30133(14) 0.52407(6) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.22363(8) 0.47633(14) 0.61033(6) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.34855(10) 0.49471(18) 0.50450(8) 0.0157(3) Uani 1 1 d . . . . .
H1 H 0.3405(11) 0.434(2) 0.4592(9) 0.025(4) Uiso 1 1 d . . . . .
C2 C 0.41937(10) 0.43282(18) 0.57467(8) 0.0175(3) Uani 1 1 d . . . . .
C3 C 0.47779(10) 0.54851(18) 0.60853(8) 0.0187(3) Uani 1 1 d . . . . .
C4 C 0.45377(10) 0.68724(19) 0.56125(8) 0.0194(3) Uani 1 1 d . . . . .
C5 C 0.38070(10) 0.65610(18) 0.49808(8) 0.0177(3) Uani 1 1 d . . . . .
C6 C 0.42178(11) 0.26849(19) 0.59974(9) 0.0234(4) Uani 1 1 d . . . . .
H6A H 0.368123 0.248058 0.618791 0.035 Uiso 1 1 calc GR . . . .
H6B H 0.480282 0.248894 0.640976 0.035 Uiso 1 1 calc GR . . . .
H6C H 0.418528 0.200938 0.555882 0.035 Uiso 1 1 calc GR . . . .
C7 C 0.55723(10) 0.5436(2) 0.68268(9) 0.0279(4) Uani 1 1 d . . . . .
H7A H 0.561538 0.440321 0.705038 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.545607 0.618652 0.718983 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.616273 0.568721 0.672306 0.042 Uiso 1 1 calc GR . . . .
C8 C 0.50388(11) 0.8377(2) 0.58329(9) 0.0285(4) Uani 1 1 d . . . . .
H8A H 0.476243 0.914733 0.543621 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.570515 0.824612 0.587820 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.497610 0.872026 0.632835 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.33543(11) 0.75802(19) 0.43095(9) 0.0236(4) Uani 1 1 d . . . . .
H9A H 0.346405 0.716112 0.384378 0.035 Uiso 1 1 calc GR . . . .
H9B H 0.362485 0.861442 0.440859 0.035 Uiso 1 1 calc GR . . . .
H9C H 0.267741 0.763289 0.423615 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.18716(9) 0.33497(17) 0.59520(8) 0.0145(3) Uani 1 1 d . . . . .
C11 C 0.14229(10) 0.24292(17) 0.64368(8) 0.0159(3) Uani 1 1 d . . . . .
C12 C 0.19351(10) 0.13374(18) 0.69549(8) 0.0183(3) Uani 1 1 d . . . . .
H12 H 0.257742 0.116652 0.699849 0.022 Uiso 1 1 calc R . . . .
C13 C 0.15110(11) 0.04992(19) 0.74072(8) 0.0227(4) Uani 1 1 d . . . . .
H13 H 0.186409 -0.024175 0.776067 0.027 Uiso 1 1 calc R . . . .
C14 C 0.05726(11) 0.0739(2) 0.73452(9) 0.0255(4) Uani 1 1 d . . . . .
H14 H 0.028283 0.016621 0.765628 0.031 Uiso 1 1 calc R . . . .
C15 C 0.00604(11) 0.18175(19) 0.68277(9) 0.0238(4) Uani 1 1 d . . . . .
H15 H -0.058280 0.198013 0.678363 0.029 Uiso 1 1 calc R . . . .
C16 C 0.04787(10) 0.26623(19) 0.63729(8) 0.0195(3) Uani 1 1 d . . . . .
H16 H 0.012221 0.339875 0.601847 0.023 Uiso 1 1 calc R . . . .
C17 C 0.14399(10) 0.17558(18) 0.47140(8) 0.0192(3) Uani 1 1 d . . . . .
C18 C 0.18939(12) 0.1766(2) 0.40655(9) 0.0271(4) Uani 1 1 d . . . . .
H18A H 0.182648 0.278933 0.382905 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.158470 0.100254 0.367536 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.256205 0.151313 0.427587 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.16133(12) 0.01936(19) 0.51100(9) 0.0272(4) Uani 1 1 d . . . . .
H19A H 0.228733 0.006034 0.536453 0.041 Uiso 1 1 calc GR . . . .
H19B H 0.138931 -0.061992 0.472560 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.127490 0.013502 0.549486 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.03917(11) 0.2091(2) 0.43850(10) 0.0332(4) Uani 1 1 d . . . . .
H20A H 0.010249 0.208115 0.480255 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.009694 0.130352 0.400364 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.030273 0.310470 0.413764 0.050 Uiso 1 1 calc GR . . . .
C21 C 0.24968(9) 0.56568(17) 0.68278(8) 0.0159(3) Uani 1 1 d . . . . .
C22 C 0.27993(11) 0.72343(18) 0.66247(9) 0.0229(3) Uani 1 1 d . . . . .
H22A H 0.332566 0.711707 0.641216 0.034 Uiso 1 1 calc GR . . . .
H22B H 0.299487 0.787235 0.709000 0.034 Uiso 1 1 calc GR . . . .
H22C H 0.227177 0.772812 0.624147 0.034 Uiso 1 1 calc GR . . . .
C23 C 0.16702(10) 0.5867(2) 0.71579(8) 0.0211(3) Uani 1 1 d . . . . .
H23A H 0.113342 0.630451 0.676100 0.032 Uiso 1 1 calc GR . . . .
H23B H 0.185608 0.656279 0.760183 0.032 Uiso 1 1 calc GR . . . .
H23C H 0.149406 0.486673 0.732132 0.032 Uiso 1 1 calc GR . . . .
C24 C 0.33108(10) 0.48743(19) 0.74255(8) 0.0208(3) Uani 1 1 d . . . . .
H24A H 0.310834 0.386427 0.755467 0.031 Uiso 1 1 calc GR . . . .
H24B H 0.350924 0.551041 0.789130 0.031 Uiso 1 1 calc GR . . . .
H24C H 0.383771 0.474552 0.721446 0.031 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.8731(13) . ?
Si1 N2 1.8732(12) . ?
Si1 C1 1.9723(15) . ?
N1 C10 1.3420(17) . ?
N1 C17 1.4817(19) . ?
N2 C10 1.3389(19) . ?
N2 C21 1.4775(18) . ?
C1 H1 0.955(17) . ?
C1 C2 1.492(2) . ?
C1 C5 1.499(2) . ?
C2 C3 1.352(2) . ?
C2 C6 1.497(2) . ?
C3 C4 1.462(2) . ?
C3 C7 1.505(2) . ?
C4 C5 1.353(2) . ?
C4 C8 1.500(2) . ?
C5 C9 1.495(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.491(2) . ?
C11 C12 1.393(2) . ?
C11 C16 1.394(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.527(2) . ?
C17 C19 1.523(2) . ?
C17 C20 1.526(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.524(2) . ?
C21 C23 1.5370(19) . ?
C21 C24 1.526(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 N2 69.45(5) . . ?
N1 Si1 C1 102.71(6) . . ?
N2 Si1 C1 105.45(6) . . ?
C10 N1 Si1 91.46(9) . . ?
C10 N1 C17 129.61(12) . . ?
C17 N1 Si1 132.59(9) . . ?
C10 N2 Si1 91.56(9) . . ?
C10 N2 C21 130.36(12) . . ?
C21 N2 Si1 137.96(10) . . ?
Si1 C1 H1 100.3(9) . . ?
C2 C1 Si1 116.86(10) . . ?
C2 C1 H1 114.4(10) . . ?
C2 C1 C5 104.07(12) . . ?
C5 C1 Si1 107.29(10) . . ?
C5 C1 H1 114.2(10) . . ?
C1 C2 C6 123.42(13) . . ?
C3 C2 C1 108.40(14) . . ?
C3 C2 C6 128.18(14) . . ?
C2 C3 C4 109.58(13) . . ?
C2 C3 C7 127.85(15) . . ?
C4 C3 C7 122.56(14) . . ?
C3 C4 C8 123.21(13) . . ?
C5 C4 C3 109.09(14) . . ?
C5 C4 C8 127.69(15) . . ?
C4 C5 C1 108.46(13) . . ?
C4 C5 C9 128.76(14) . . ?
C9 C5 C1 122.79(13) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 127.38(13) . . ?
N2 C10 N1 105.50(12) . . ?
N2 C10 C11 126.77(13) . . ?
C12 C11 C10 120.86(13) . . ?
C12 C11 C16 119.42(13) . . ?
C16 C11 C10 119.72(13) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.25(14) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.21(15) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.67(14) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.55(15) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 119.91(15) . . ?
C15 C16 H16 120.0 . . ?
N1 C17 C18 105.31(12) . . ?
N1 C17 C19 111.86(12) . . ?
N1 C17 C20 109.81(13) . . ?
C19 C17 C18 108.59(13) . . ?
C19 C17 C20 111.37(13) . . ?
C20 C17 C18 109.70(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 105.95(11) . . ?
N2 C21 C23 112.57(11) . . ?
N2 C21 C24 109.92(12) . . ?
C22 C21 C23 108.61(12) . . ?
C22 C21 C24 110.08(12) . . ?
C24 C21 C23 109.63(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_skp065
_database_code_depnum_ccdc_archive 'CCDC 2019955'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H50 N2 Si Zn, 0.5(C7 H8)'
_chemical_formula_sum            'C37.50 H54 N2 Si Zn'
_chemical_formula_weight         626.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4292(5)
_cell_length_b                   20.8212(11)
_cell_length_c                   16.8791(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.269(3)
_cell_angle_gamma                90
_cell_volume                     3984.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13886
_cell_measurement_temperature    210
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      1.56
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.8883
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27224
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.114
_diffrn_reflns_theta_min         1.561
_diffrn_ambient_temperature      210.0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4703
_reflns_number_total             7837
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         7837
_refine_ls_number_restraints     1112
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1017P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36A-C37A \\sim C37A-C38A \\sim C38A-C39A \\sim C39A-C40A \\sim C40A-C41A
\\sim C41A-C36A
 with sigma of 0.02
 C36A-C40A \\sim C36A-C38A \\sim C41A-C39A \\sim C37A-C41A \\sim C38A-C40A
\\sim C37A-C39A
 with sigma of 0.04
 C35A-C41A \\sim C35A-C37A
 with sigma of 0.04
 C36B-C41B \\sim C41B-C40B \\sim C40B-C39B \\sim C39B-C38B \\sim C38B-C37B
\\sim C37B-C36B
 with sigma of 0.02
 C36B-C38B \\sim C36B-C40B \\sim C37B-C39B \\sim C41B-C37B \\sim C40B-C38B
\\sim C41B-C39B
 with sigma of 0.04
 C35B-C37B \\sim C35B-C41B
 with sigma of 0.04
 C10A-C14A \\sim C14A-C13A \\sim C13A-C12A \\sim C12A-C11A \\sim C11A-C10A
 with sigma of 0.02
 C10A-C13A \\sim C14A-C12A \\sim C13A-C11A \\sim C11A-C14A \\sim C10A-C12A
 with sigma of 0.04
 C10A-C15A \\sim C14A-C19A \\sim C13A-C18A \\sim C12A-C17A \\sim C11A-C16A
 with sigma of 0.02
 C15A-C14A \\sim C15A-C11A \\sim C19A-C10A \\sim C19A-C13A \\sim C18A-C14A
\\sim C18A-C12A \\sim C17A-
 C13A \\sim C17A-C11A \\sim C16A-C12A \\sim C16A-C10A
 with sigma of 0.04
 C10B-C14B \\sim C14B-C13B \\sim C13B-C12B \\sim C12B-C11B \\sim C11B-C10B
 with sigma of 0.02
 C10B-C13B \\sim C14B-C12B \\sim C13B-C11B \\sim C11B-C14B \\sim C10B-C12B
 with sigma of 0.04
 C10B-C15B \\sim C14B-C19B \\sim C13B-C18B \\sim C12B-C17B \\sim C11B-C16B
 with sigma of 0.02
 C15B-C14B \\sim C15B-C11B \\sim C19B-C10B \\sim C19B-C13B \\sim C18B-C14B
\\sim C18B-C12B \\sim C17B-
 C13B \\sim C17B-C11B \\sim C16B-C12B \\sim C16B-C10B
 with sigma of 0.04
 C12C-C13C \\sim C13C-C14C \\sim C14C-C10C \\sim C10C-C11C \\sim C11C-C12C
 with sigma of 0.02
 C12C-C14C \\sim C13C-C10C \\sim C14C-C11C \\sim C11C-C13C \\sim C12C-C10C
 with sigma of 0.04
 C12C-C17C \\sim C13C-C18C \\sim C14C-C19C \\sim C10C-C15C \\sim C11C-C16C
 with sigma of 0.02
 C17C-C13C \\sim C17C-C11C \\sim C18C-C12C \\sim C18C-C14C \\sim C19C-C13C
\\sim C19C-C10C \\sim C15C-
 C14C \\sim C15C-C11C \\sim C16C-C10C \\sim C16C-C12C
 with sigma of 0.04
 C12D-C13D \\sim C13D-C14D \\sim C14D-C10D \\sim C10D-C11D \\sim C11D-C12D
 with sigma of 0.02
 C12D-C14D \\sim C13D-C10D \\sim C14D-C11D \\sim C11D-C13D \\sim C12D-C10D
 with sigma of 0.04
 C12D-C17D \\sim C13D-C18D \\sim C14D-C19D \\sim C10D-C15D \\sim C11D-C16D
 with sigma of 0.02
 C17D-C13D \\sim C17D-C11D \\sim C18D-C12D \\sim C18D-C14D \\sim C19D-C13D
\\sim C19D-C10D \\sim C15D-
 C14D \\sim C15D-C11D \\sim C16D-C10D \\sim C16D-C12D
 with sigma of 0.04
3. Restrained planarity
 C39A, C38A, C37A, C36A, C41A, C40A, C35A
 with sigma of 0.1
 C39B, C40B, C41B, C36B, C37B, C38B, C35B
 with sigma of 0.1
 C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A
 with sigma of 0.1
 C15B, C16B, C17B, C18B, C19B, C10B, C11B, C12B, C13B, C14B
 with sigma of 0.1
 C16C, C17C, C18C, C19C, C15C, C11C, C12C, C13C, C14C, C10C
 with sigma of 0.1
 C15D, C16D, C17D, C18D, C19D, C10D, C11D, C12D, C13D, C14D
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C39A \\sim C38A \\sim C37A \\sim C36A \\sim C41A \\sim C40A \\sim C35A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C39B \\sim C40B \\sim C41B \\sim C36B \\sim C37B \\sim C38B \\sim C35B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim
C17A \\sim C18A \\sim C19A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C15B \\sim C16B \\sim C17B \\sim C18B \\sim C19B \\sim C10B \\sim C11B \\sim
C12B \\sim C13B \\sim C14B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C16C \\sim C17C \\sim C18C \\sim C19C \\sim C15C \\sim C11C \\sim C12C \\sim
C13C \\sim C14C \\sim C10C: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C15D \\sim C16D \\sim C17D \\sim C18D \\sim C19D \\sim C10D \\sim C11D \\sim
C12D \\sim C13D \\sim C14D: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
5. Rigid body (RIGU) restrains
 C39A, C38A, C37A, C36A, C41A, C40A, C35A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39B, C40B, C41B, C36B, C37B, C38B, C35B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15B, C16B, C17B, C18B, C19B, C10B, C11B, C12B, C13B, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16C, C17C, C18C, C19C, C15C, C11C, C12C, C13C, C14C, C10C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15D, C16D, C17D, C18D, C19D, C10D, C11D, C12D, C13D, C14D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C10A(0.25) C11A(0.25) C12A(0.25) C13A(0.25) C14A(0.25) C15A(0.25)
 H15A(0.25) H15B(0.25) H15C(0.25) C16A(0.25) H16A(0.25) H16B(0.25) H16C(0.25)
 C17A(0.25) H17A(0.25) H17B(0.25) H17C(0.25) C18A(0.25) H18A(0.25) H18B(0.25)
 H18C(0.25) C19A(0.25) H19A(0.25) H19B(0.25) H19C(0.25) C15B(0.25) H15D(0.25)
 H15E(0.25) H15F(0.25) C16C(0.25) H16D(0.25) H16E(0.25) H16F(0.25) C15D(0.25)
 H15G(0.25) H15H(0.25) H15I(0.25) C16B(0.25) H16G(0.25) H16H(0.25) H16I(0.25)
 C17C(0.25) H17D(0.25) H17E(0.25) H17F(0.25) C16D(0.25) H16J(0.25) H16K(0.25)
 H16L(0.25) C17B(0.25) H17G(0.25) H17H(0.25) H17I(0.25) C18C(0.25) H18D(0.25)
 H18E(0.25) H18F(0.25) C17D(0.25) H17J(0.25) H17K(0.25) H17L(0.25) C18B(0.25)
 H18G(0.25) H18H(0.25) H18I(0.25) C19C(0.25) H19D(0.25) H19E(0.25) H19F(0.25)
 C18D(0.25) H18J(0.25) H18K(0.25) H18L(0.25) C19B(0.25) H19G(0.25) H19H(0.25)
 H19I(0.25) C15C(0.25) H15J(0.25) H15K(0.25) H15L(0.25) C19D(0.25) H19J(0.25)
 H19K(0.25) H19L(0.25) C10B(0.25) C11C(0.25) C10D(0.25) C11B(0.25) C12C(0.25)
 C11D(0.25) C12B(0.25) C13C(0.25) C12D(0.25) C13B(0.25) C14C(0.25) C13D(0.25)
 C14B(0.25) C10C(0.25) C14D(0.25) C35A(0.25) H41A(0.25) H41B(0.25) H41C(0.25)
 C39A(0.25) H35A(0.25) C38A(0.25) H36A(0.25) C37A(0.25) H37A(0.25) C36A(0.25)
 C41A(0.25) H39A(0.25) C40A(0.25) H40A(0.25) C35B(0.25) H35B(0.25) H35C(0.25)
 H35D(0.25) C39B(0.25) H39B(0.25) C40B(0.25) H40B(0.25) C41B(0.25) H41D(0.25)
 C36B(0.25) C37B(0.25) H37B(0.25) C38B(0.25) H38B(0.25)
7.a Riding coordinates:
 C16C(H16D,H16E,H16F), C16B(H16G,H16H,H16I), C18B(H18G,H18H,H18I)
7.b Free rotating group:
 C35A(C39A,C38A,C37A,C36A,C41A,C40A), C35B(C39B,C40B,C41B,C36B,C37B,C38B)
7.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C39A(H35A), C38A(H36A),
 C37A(H37A), C41A(H39A), C40A(H40A), C39B(H39B), C40B(H40B), C41B(H41D),
 C37B(H37B), C38B(H38B)
7.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15A(H15A,
 H15B,H15C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C),
 C19A(H19A,H19B,H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C15B(H15D,H15E,H15F), C15D(H15G,H15H,H15I), C17C(H17D,H17E,H17F), C16D(H16J,
 H16K,H16L), C17B(H17G,H17H,H17I), C18C(H18D,H18E,H18F), C17D(H17J,H17K,H17L),
 C19C(H19D,H19E,H19F), C18D(H18J,H18K,H18L), C19B(H19G,H19H,H19I), C15C(H15J,
 H15K,H15L), C19D(H19J,H19K,H19L), C35A(H41A,H41B,H41C), C35B(H35B,H35C,H35D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.15211(4) 0.30905(3) 0.47035(3) 0.06066(19) Uani 1 1 d . . . . .
Si1 Si 0.33481(8) 0.33819(4) 0.43715(5) 0.0358(2) Uani 1 1 d . . . . .
N1 N 0.4287(3) 0.26650(13) 0.43927(15) 0.0398(7) Uani 1 1 d . . . . .
N2 N 0.4392(3) 0.33856(13) 0.52979(15) 0.0380(6) Uani 1 1 d . . . . .
C1 C 0.3472(3) 0.39660(15) 0.36172(18) 0.0380(8) Uani 1 1 d . . . . .
C2 C 0.2537(3) 0.43993(16) 0.3302(2) 0.0428(8) Uani 1 1 d . . . . .
C3 C 0.2936(4) 0.47445(16) 0.2685(2) 0.0489(10) Uani 1 1 d . . . . .
C4 C 0.4103(4) 0.45439(17) 0.25981(19) 0.0463(9) Uani 1 1 d . . . . .
C5 C 0.4445(3) 0.40781(16) 0.31677(19) 0.0405(8) Uani 1 1 d . . . . .
C6 C 0.1383(4) 0.4488(2) 0.3615(3) 0.0629(11) Uani 1 1 d . . . . .
H6A H 0.088224 0.411983 0.347051 0.094 Uiso 1 1 calc GR . . . .
H6B H 0.100264 0.487376 0.338485 0.094 Uiso 1 1 calc GR . . . .
H6C H 0.151577 0.452943 0.419135 0.094 Uiso 1 1 calc GR . . . .
C7 C 0.2259(5) 0.5275(2) 0.2210(3) 0.0797(16) Uani 1 1 d . . . . .
H7A H 0.278997 0.562637 0.213323 0.120 Uiso 1 1 calc GR . . . .
H7B H 0.163217 0.542817 0.249892 0.120 Uiso 1 1 calc GR . . . .
H7C H 0.192138 0.510890 0.169435 0.120 Uiso 1 1 calc GR . . . .
C8 C 0.4833(5) 0.4780(2) 0.1969(2) 0.0685(13) Uani 1 1 d . . . . .
H8A H 0.564667 0.483078 0.220469 0.103 Uiso 1 1 calc GR . . . .
H8B H 0.452814 0.518995 0.176255 0.103 Uiso 1 1 calc GR . . . .
H8C H 0.479176 0.447044 0.153701 0.103 Uiso 1 1 calc GR . . . .
C9 C 0.5627(4) 0.3752(2) 0.3287(2) 0.0550(10) Uani 1 1 d . . . . .
H9A H 0.581450 0.362995 0.384370 0.083 Uiso 1 1 calc GR . . . .
H9B H 0.622541 0.404393 0.314153 0.083 Uiso 1 1 calc GR . . . .
H9C H 0.560394 0.337125 0.295455 0.083 Uiso 1 1 calc GR . . . .
C10A C 0.024(2) 0.3011(13) 0.5557(16) 0.058(7) Uani 0.25 1 d D U P A 1
C11A C -0.032(2) 0.3261(14) 0.4837(15) 0.059(7) Uani 0.25 1 d D U P A 1
C12A C -0.030(3) 0.2789(14) 0.4246(16) 0.063(7) Uani 0.25 1 d D U P A 1
C13A C 0.031(3) 0.2251(14) 0.4596(15) 0.061(8) Uani 0.25 1 d D U P A 1
C14A C 0.067(3) 0.2392(15) 0.5412(16) 0.060(8) Uani 0.25 1 d D U P A 1
C15A C 0.029(4) 0.3357(19) 0.637(2) 0.095(13) Uani 0.25 1 d D U P A 1
H15A H 0.110900 0.338979 0.661438 0.142 Uiso 0.25 1 calc GR . P A 1
H15B H -0.015332 0.311476 0.672228 0.142 Uiso 0.25 1 calc GR . P A 1
H15C H -0.003861 0.378444 0.629357 0.142 Uiso 0.25 1 calc GR . P A 1
C16A C -0.099(4) 0.3912(16) 0.477(3) 0.078(9) Uani 0.25 1 d D U P A 1
H16A H -0.128470 0.400265 0.527470 0.118 Uiso 0.25 1 calc GR . P A 1
H16B H -0.163972 0.388928 0.434748 0.118 Uiso 0.25 1 calc GR . P A 1
H16C H -0.044982 0.425018 0.465850 0.118 Uiso 0.25 1 calc GR . P A 1
C17A C -0.091(4) 0.285(2) 0.3376(18) 0.094(13) Uani 0.25 1 d D U P A 1
H17A H -0.082000 0.327949 0.318467 0.141 Uiso 0.25 1 calc GR . P A 1
H17B H -0.174100 0.274559 0.335921 0.141 Uiso 0.25 1 calc GR . P A 1
H17C H -0.054779 0.254584 0.303997 0.141 Uiso 0.25 1 calc GR . P A 1
C18A C 0.042(4) 0.1586(16) 0.420(2) 0.088(11) Uani 0.25 1 d D U P A 1
H18A H -0.015585 0.155453 0.372657 0.131 Uiso 0.25 1 calc GR . P A 1
H18B H 0.027090 0.125077 0.457437 0.131 Uiso 0.25 1 calc GR . P A 1
H18C H 0.120545 0.153787 0.405342 0.131 Uiso 0.25 1 calc GR . P A 1
C19A C 0.126(5) 0.191(2) 0.604(2) 0.102(15) Uani 0.25 1 d D U P A 1
H19A H 0.210120 0.198632 0.612562 0.153 Uiso 0.25 1 calc GR . P A 1
H19B H 0.111552 0.147244 0.583985 0.153 Uiso 0.25 1 calc GR . P A 1
H19C H 0.092955 0.195819 0.653528 0.153 Uiso 0.25 1 calc GR . P A 1
C20 C 0.4832(3) 0.28200(15) 0.51214(18) 0.0364(7) Uani 1 1 d . . . . .
C21 C 0.5723(3) 0.24356(16) 0.56352(19) 0.0393(8) Uani 1 1 d . . . . .
C22 C 0.6899(4) 0.24579(19) 0.5525(2) 0.0544(10) Uani 1 1 d . . . . .
H22 H 0.714579 0.270928 0.511383 0.065 Uiso 1 1 calc R . . . .
C23 C 0.7717(4) 0.2102(2) 0.6031(3) 0.0679(12) Uani 1 1 d . . . . .
H23 H 0.852013 0.211974 0.596253 0.081 Uiso 1 1 calc R . . . .
C24 C 0.7371(4) 0.17273(19) 0.6626(3) 0.0650(13) Uani 1 1 d . . . . .
H24 H 0.792988 0.148687 0.695922 0.078 Uiso 1 1 calc R . . . .
C25 C 0.6203(4) 0.17061(19) 0.6731(2) 0.0594(11) Uani 1 1 d . . . . .
H25 H 0.596128 0.144935 0.713848 0.071 Uiso 1 1 calc R . . . .
C26 C 0.5376(4) 0.20570(18) 0.6245(2) 0.0500(9) Uani 1 1 d . . . . .
H26 H 0.457797 0.204086 0.632606 0.060 Uiso 1 1 calc R . . . .
C27 C 0.4225(4) 0.20376(17) 0.3962(2) 0.0542(11) Uani 1 1 d . . . . .
C28 C 0.3422(5) 0.2154(2) 0.3185(2) 0.0731(15) Uani 1 1 d . . . . .
H28A H 0.263772 0.226353 0.330293 0.110 Uiso 1 1 calc GR . . . .
H28B H 0.338375 0.176751 0.286168 0.110 Uiso 1 1 calc GR . . . .
H28C H 0.373388 0.250398 0.289623 0.110 Uiso 1 1 calc GR . . . .
C29 C 0.5444(6) 0.1831(3) 0.3784(3) 0.095(2) Uani 1 1 d . . . . .
H29A H 0.576905 0.215835 0.346623 0.142 Uiso 1 1 calc GR . . . .
H29B H 0.538056 0.142905 0.348988 0.142 Uiso 1 1 calc GR . . . .
H29C H 0.595927 0.177249 0.428114 0.142 Uiso 1 1 calc GR . . . .
C30 C 0.3693(6) 0.1536(2) 0.4453(3) 0.094(2) Uani 1 1 d . . . . .
H30A H 0.422200 0.145536 0.493906 0.141 Uiso 1 1 calc GR . . . .
H30B H 0.357492 0.114168 0.414738 0.141 Uiso 1 1 calc GR . . . .
H30C H 0.294143 0.168834 0.458798 0.141 Uiso 1 1 calc GR . . . .
C31 C 0.4810(3) 0.38812(17) 0.5905(2) 0.0464(9) Uani 1 1 d . . . . .
C32 C 0.5916(5) 0.4182(3) 0.5666(3) 0.0812(15) Uani 1 1 d . . . . .
H32A H 0.655397 0.387218 0.573577 0.122 Uiso 1 1 calc GR . . . .
H32B H 0.612770 0.455468 0.599909 0.122 Uiso 1 1 calc GR . . . .
H32C H 0.577581 0.431322 0.511098 0.122 Uiso 1 1 calc GR . . . .
C33 C 0.3828(5) 0.4381(2) 0.5870(3) 0.0728(14) Uani 1 1 d . . . . .
H33A H 0.368545 0.455944 0.533601 0.109 Uiso 1 1 calc GR . . . .
H33B H 0.406043 0.472110 0.624988 0.109 Uiso 1 1 calc GR . . . .
H33C H 0.311219 0.417886 0.600245 0.109 Uiso 1 1 calc GR . . . .
C34 C 0.5021(5) 0.3604(2) 0.6740(2) 0.0767(15) Uani 1 1 d . . . . .
H34A H 0.430653 0.339690 0.686526 0.115 Uiso 1 1 calc GR . . . .
H34B H 0.523669 0.394649 0.712027 0.115 Uiso 1 1 calc GR . . . .
H34C H 0.565401 0.329157 0.676944 0.115 Uiso 1 1 calc GR . . . .
C15B C 0.087(3) 0.311(2) 0.6580(15) 0.125(14) Uani 0.25 1 d D U P A 2
H15D H 0.171088 0.304695 0.671700 0.187 Uiso 0.25 1 calc GR . P A 2
H15E H 0.044822 0.286740 0.694399 0.187 Uiso 0.25 1 calc GR . P A 2
H15F H 0.068542 0.356362 0.662119 0.187 Uiso 0.25 1 calc GR . P A 2
C16C C 0.035(4) 0.3840(19) 0.621(2) 0.15(2) Uani 0.25 1 d D U P A 3
H16D H 0.086867 0.372768 0.668627 0.223 Uiso 0.25 1 d R . P A 3
H16E H -0.042933 0.394078 0.634817 0.223 Uiso 0.25 1 d R . P A 3
H16F H 0.065977 0.421118 0.595757 0.223 Uiso 0.25 1 d R . P A 3
C15D C 0.046(4) 0.3636(19) 0.636(2) 0.090(10) Uani 0.25 1 d D U P A 4
H15G H 0.128135 0.358456 0.658053 0.135 Uiso 0.25 1 calc GR . P A 4
H15H H -0.004029 0.352591 0.676294 0.135 Uiso 0.25 1 calc GR . P A 4
H15I H 0.031881 0.407832 0.619524 0.135 Uiso 0.25 1 calc GR . P A 4
C16B C -0.061(3) 0.3959(15) 0.525(2) 0.145(14) Uani 0.25 1 d D U P A 2
H16G H -0.064579 0.402814 0.581270 0.218 Uiso 0.25 1 d R . P A 2
H16H H -0.007779 0.427284 0.505870 0.218 Uiso 0.25 1 d R . P A 2
H16I H -0.138699 0.400704 0.495410 0.218 Uiso 0.25 1 d R . P A 2
C17C C -0.109(4) 0.3912(19) 0.445(2) 0.115(15) Uani 0.25 1 d D U P A 3
H17D H -0.077495 0.429035 0.473875 0.172 Uiso 0.25 1 calc GR . P A 3
H17E H -0.192270 0.387013 0.450754 0.172 Uiso 0.25 1 calc GR . P A 3
H17F H -0.099595 0.395268 0.389209 0.172 Uiso 0.25 1 calc GR . P A 3
C16D C -0.090(4) 0.4074(18) 0.477(3) 0.107(16) Uani 0.25 1 d D U P A 4
H16J H -0.057424 0.435310 0.520275 0.161 Uiso 0.25 1 calc GR . P A 4
H16K H -0.175105 0.407048 0.473540 0.161 Uiso 0.25 1 calc GR . P A 4
H16L H -0.066654 0.423077 0.427069 0.161 Uiso 0.25 1 calc GR . P A 4
C17B C -0.105(4) 0.314(2) 0.361(2) 0.141(18) Uani 0.25 1 d D U P A 2
H17G H -0.051999 0.337434 0.331100 0.212 Uiso 0.25 1 calc GR . P A 2
H17H H -0.168092 0.342527 0.372988 0.212 Uiso 0.25 1 calc GR . P A 2
H17I H -0.138269 0.277839 0.330399 0.212 Uiso 0.25 1 calc GR . P A 2
C18C C -0.088(4) 0.249(2) 0.357(2) 0.145(17) Uani 0.25 1 d D U P A 3
H18D H -0.172109 0.258383 0.350569 0.218 Uiso 0.25 1 calc GR . P A 3
H18E H -0.077636 0.202882 0.349025 0.218 Uiso 0.25 1 calc GR . P A 3
H18F H -0.050720 0.272426 0.317855 0.218 Uiso 0.25 1 calc GR . P A 3
C17D C -0.112(3) 0.285(2) 0.357(2) 0.080(10) Uani 0.25 1 d D U P A 4
H17J H -0.182426 0.311574 0.352564 0.120 Uiso 0.25 1 calc GR . P A 4
H17K H -0.132909 0.241364 0.342674 0.120 Uiso 0.25 1 calc GR . P A 4
H17L H -0.058501 0.301776 0.321562 0.120 Uiso 0.25 1 calc GR . P A 4
C18B C 0.018(4) 0.1734(17) 0.393(2) 0.135(18) Uani 0.25 1 d D U P A 2
H18G H -0.054944 0.172674 0.357314 0.202 Uiso 0.25 1 d R . P A 2
H18H H 0.083666 0.180594 0.362604 0.202 Uiso 0.25 1 d R . P A 2
H18I H 0.029146 0.132544 0.420804 0.202 Uiso 0.25 1 d R . P A 2
C19C C 0.069(3) 0.1536(14) 0.480(3) 0.140(15) Uani 0.25 1 d D U P A 3
H19D H 0.100259 0.151416 0.429212 0.210 Uiso 0.25 1 calc GR . P A 3
H19E H -0.001993 0.127713 0.477327 0.210 Uiso 0.25 1 calc GR . P A 3
H19F H 0.127275 0.137374 0.521956 0.210 Uiso 0.25 1 calc GR . P A 3
C18D C 0.013(3) 0.1678(16) 0.448(3) 0.102(11) Uani 0.25 1 d D U P A 4
H18J H -0.059026 0.156933 0.414729 0.153 Uiso 0.25 1 calc GR . P A 4
H18K H 0.026852 0.137259 0.492018 0.153 Uiso 0.25 1 calc GR . P A 4
H18L H 0.078924 0.166216 0.417060 0.153 Uiso 0.25 1 calc GR . P A 4
C19B C 0.140(4) 0.1707(17) 0.580(2) 0.113(13) Uani 0.25 1 d D U P A 2
H19G H 0.157871 0.139113 0.540849 0.169 Uiso 0.25 1 calc GR . P A 2
H19H H 0.092143 0.150936 0.616734 0.169 Uiso 0.25 1 calc GR . P A 2
H19I H 0.212716 0.186493 0.609060 0.169 Uiso 0.25 1 calc GR . P A 2
C15C C 0.152(3) 0.235(2) 0.649(2) 0.143(17) Uani 0.25 1 d D U P A 3
H15J H 0.151717 0.188611 0.647748 0.214 Uiso 0.25 1 calc GR . P A 3
H15K H 0.118983 0.249859 0.696083 0.214 Uiso 0.25 1 calc GR . P A 3
H15L H 0.231788 0.250861 0.650392 0.214 Uiso 0.25 1 calc GR . P A 3
C19D C 0.114(3) 0.214(2) 0.624(2) 0.094(12) Uani 0.25 1 d D U P A 4
H19J H 0.081505 0.171261 0.621184 0.141 Uiso 0.25 1 calc GR . P A 4
H19K H 0.107049 0.233051 0.675360 0.141 Uiso 0.25 1 calc GR . P A 4
H19L H 0.196793 0.212412 0.615781 0.141 Uiso 0.25 1 calc GR . P A 4
C10B C 0.050(2) 0.2883(13) 0.5727(15) 0.083(8) Uani 0.25 1 d D U P A 2
C11C C 0.024(3) 0.3245(15) 0.5588(18) 0.079(8) Uani 0.25 1 d D U P A 3
C10D C 0.019(3) 0.3209(15) 0.5665(19) 0.083(10) Uani 0.25 1 d D U P A 4
C11B C -0.018(2) 0.3278(15) 0.5122(14) 0.087(8) Uani 0.25 1 d D U P A 2
C12C C -0.039(3) 0.3282(16) 0.4819(17) 0.089(11) Uani 0.25 1 d D U P A 3
C11D C -0.044(3) 0.3417(16) 0.4920(17) 0.082(9) Uani 0.25 1 d D U P A 4
C12B C -0.037(3) 0.2904(13) 0.4394(18) 0.078(8) Uani 0.25 1 d D U P A 2
C13C C -0.031(3) 0.2683(13) 0.4453(19) 0.090(9) Uani 0.25 1 d D U P A 3
C12D C -0.053(2) 0.2873(14) 0.440(2) 0.080(9) Uani 0.25 1 d D U P A 4
C13B C 0.018(3) 0.2278(14) 0.4538(16) 0.072(9) Uani 0.25 1 d D U P A 2
C14C C 0.038(2) 0.2271(15) 0.4988(17) 0.085(8) Uani 0.25 1 d D U P A 3
C13D C 0.004(2) 0.2329(16) 0.4808(18) 0.071(7) Uani 0.25 1 d D U P A 4
C14B C 0.072(3) 0.2266(14) 0.5370(14) 0.071(8) Uani 0.25 1 d D U P A 2
C10C C 0.072(3) 0.2624(13) 0.5695(18) 0.072(7) Uani 0.25 1 d D U P A 3
C14D C 0.049(2) 0.2543(15) 0.5601(19) 0.076(9) Uani 0.25 1 d D U P A 4
C35A C 0.6621(13) -0.0324(7) 0.2834(6) 0.071(6) Uani 0.25 1 d D U P B -1
H41A H 0.691445 0.000042 0.249717 0.107 Uiso 0.25 1 calc GR . P B -1
H41B H 0.581680 -0.043494 0.262383 0.107 Uiso 0.25 1 calc GR . P B -1
H41C H 0.711386 -0.070369 0.284340 0.107 Uiso 0.25 1 calc GR . P B -1
C39A C 0.6689(12) 0.0423(5) 0.5215(5) 0.072(4) Uani 0.25 1 d DG U P B -1
H35A H 0.670083 0.058828 0.573382 0.086 Uiso 0.25 1 calc R . P B -1
C38A C 0.7626(10) 0.0540(6) 0.4783(6) 0.064(4) Uani 0.25 1 d DG U P B -1
H36A H 0.827632 0.078390 0.500974 0.077 Uiso 0.25 1 calc R . P B -1
C37A C 0.7596(8) 0.0297(5) 0.4022(6) 0.057(5) Uani 0.25 1 d DG U P B -1
H37A H 0.823143 0.037880 0.373288 0.069 Uiso 0.25 1 calc R . P B -1
C36A C 0.6647(8) -0.0066(4) 0.3669(5) 0.048(3) Uani 0.25 1 d DG U P B -1
C41A C 0.5716(7) -0.0177(4) 0.4111(7) 0.058(3) Uani 0.25 1 d DG U P B -1
H39A H 0.506264 -0.041921 0.388610 0.070 Uiso 0.25 1 calc R . P B -1
C40A C 0.5741(10) 0.0063(5) 0.4875(6) 0.073(4) Uani 0.25 1 d DG U P B -1
H40A H 0.510861 -0.001914 0.516665 0.088 Uiso 0.25 1 calc R . P B -1
C35B C 0.7622(16) 0.0271(7) 0.4995(4) 0.095(9) Uani 0.25 1 d D U P C -2
H35B H 0.691361 0.024670 0.525453 0.142 Uiso 0.25 1 calc GR . P C -2
H35C H 0.798772 0.068876 0.509593 0.142 Uiso 0.25 1 calc GR . P C -2
H35D H 0.816905 -0.006178 0.520464 0.142 Uiso 0.25 1 calc GR . P C -2
C39B C 0.6710(10) 0.0011(6) 0.2465(5) 0.058(4) Uani 0.25 1 d DG U P C -2
H39B H 0.650713 -0.004405 0.191227 0.069 Uiso 0.25 1 calc R . P C -2
C40B C 0.6484(12) -0.0475(5) 0.2991(6) 0.068(5) Uani 0.25 1 d DG U P C -2
H40B H 0.612982 -0.086060 0.279487 0.081 Uiso 0.25 1 calc R . P C -2
C41B C 0.6782(12) -0.0387(4) 0.3799(6) 0.056(4) Uani 0.25 1 d DG U P C -2
H41D H 0.662862 -0.071697 0.415184 0.067 Uiso 0.25 1 calc R . P C -2
C36B C 0.7306(9) 0.0179(4) 0.4108(4) 0.048(4) Uani 0.25 1 d DG U P C -2
C37B C 0.7526(8) 0.0660(4) 0.3571(5) 0.041(3) Uani 0.25 1 d DG U P C -2
H37B H 0.787800 0.104729 0.376444 0.050 Uiso 0.25 1 calc R . P C -2
C38B C 0.7232(9) 0.0574(5) 0.2760(5) 0.062(3) Uani 0.25 1 d DG U P C -2
H38B H 0.738842 0.090200 0.240462 0.075 Uiso 0.25 1 calc R . P C -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Si1 2.3105(11) . ?
Zn1 C10A 2.19(3) . ?
Zn1 C11A 2.18(3) . ?
Zn1 C12A 2.22(3) . ?
Zn1 C13A 2.23(3) . ?
Zn1 C14A 2.19(4) . ?
Zn1 C10B 2.25(2) . ?
Zn1 C11C 2.24(3) . ?
Zn1 C10D 2.37(3) . ?
Zn1 C11B 2.19(3) . ?
Zn1 C12C 2.26(3) . ?
Zn1 C11D 2.42(3) . ?
Zn1 C12B 2.19(3) . ?
Zn1 C13C 2.24(3) . ?
Zn1 C12D 2.38(3) . ?
Zn1 C13B 2.28(3) . ?
Zn1 C14C 2.24(3) . ?
Zn1 C13D 2.34(3) . ?
Zn1 C14B 2.30(3) . ?
Zn1 C10C 2.23(3) . ?
Zn1 C14D 2.33(3) . ?
Si1 N1 1.836(3) . ?
Si1 N2 1.843(3) . ?
Si1 C1 1.779(3) . ?
N1 C20 1.346(4) . ?
N1 C27 1.492(4) . ?
N2 C20 1.329(4) . ?
N2 C31 1.490(4) . ?
C1 C2 1.447(5) . ?
C1 C5 1.442(5) . ?
C2 C3 1.388(5) . ?
C2 C6 1.493(6) . ?
C3 C4 1.422(6) . ?
C3 C7 1.519(5) . ?
C4 C5 1.387(5) . ?
C4 C8 1.513(6) . ?
C5 C9 1.503(5) . ?
C10A C11A 1.40(2) . ?
C10A C14A 1.41(2) . ?
C10A C15A 1.55(2) . ?
C11A C12A 1.40(2) . ?
C11A C16A 1.55(3) . ?
C12A C13A 1.41(2) . ?
C12A C17A 1.55(2) . ?
C13A C14A 1.42(2) . ?
C13A C18A 1.55(2) . ?
C14A C19A 1.55(3) . ?
C20 C21 1.486(4) . ?
C21 C22 1.380(5) . ?
C21 C26 1.394(5) . ?
C22 C23 1.398(6) . ?
C23 C24 1.368(7) . ?
C24 C25 1.370(7) . ?
C25 C26 1.379(5) . ?
C27 C28 1.522(5) . ?
C27 C29 1.525(8) . ?
C27 C30 1.508(7) . ?
C31 C32 1.511(6) . ?
C31 C33 1.526(6) . ?
C31 C34 1.513(5) . ?
C15B C10B 1.52(3) . ?
C16C C11C 1.62(3) . ?
C15D C10D 1.47(3) . ?
C16B C11B 1.52(3) . ?
C17C C12C 1.62(3) . ?
C16D C11D 1.47(3) . ?
C17B C12B 1.52(3) . ?
C18C C13C 1.61(3) . ?
C17D C12D 1.47(3) . ?
C18B C13B 1.53(3) . ?
C19C C14C 1.61(3) . ?
C18D C13D 1.47(3) . ?
C19B C14B 1.53(3) . ?
C15C C10C 1.63(3) . ?
C19D C14D 1.48(3) . ?
C10B C11B 1.45(3) . ?
C10B C14B 1.46(3) . ?
C11C C12C 1.40(3) . ?
C11C C10C 1.41(3) . ?
C10D C11D 1.44(3) . ?
C10D C14D 1.44(3) . ?
C11B C12B 1.45(3) . ?
C12C C13C 1.40(3) . ?
C11D C12D 1.43(3) . ?
C12B C13B 1.45(3) . ?
C13C C14C 1.41(3) . ?
C12D C13D 1.44(3) . ?
C13B C14B 1.46(3) . ?
C14C C10C 1.41(3) . ?
C13D C14D 1.44(3) . ?
C35A C36A 1.5055 . ?
C39A C38A 1.3907 . ?
C39A C40A 1.3813 . ?
C38A C37A 1.3775 . ?
C37A C36A 1.3927 . ?
C36A C41A 1.3938 . ?
C41A C40A 1.3800 . ?
C35B C36B 1.5076 . ?
C39B C40B 1.3908 . ?
C39B C38B 1.3797 . ?
C40B C41B 1.3768 . ?
C41B C36B 1.3918 . ?
C36B C37B 1.3954 . ?
C37B C38B 1.3805 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 Zn1 C10D 144.6(8) . . ?
Si1 Zn1 C11D 148.0(8) . . ?
Si1 Zn1 C12D 153.4(8) . . ?
Si1 Zn1 C13D 151.7(8) . . ?
Si1 Zn1 C14D 146.3(8) . . ?
C10A Zn1 Si1 151.7(7) . . ?
C10A Zn1 C12A 62.0(9) . . ?
C10A Zn1 C13A 62.0(9) . . ?
C10A Zn1 C14A 37.6(6) . . ?
C11A Zn1 Si1 154.0(8) . . ?
C11A Zn1 C10A 37.5(6) . . ?
C11A Zn1 C12A 37.2(6) . . ?
C11A Zn1 C13A 62.2(10) . . ?
C11A Zn1 C14A 63.1(10) . . ?
C12A Zn1 Si1 145.8(7) . . ?
C12A Zn1 C13A 36.9(6) . . ?
C13A Zn1 Si1 139.5(8) . . ?
C14A Zn1 Si1 141.8(9) . . ?
C14A Zn1 C12A 62.5(10) . . ?
C14A Zn1 C13A 37.4(7) . . ?
C10B Zn1 Si1 144.2(7) . . ?
C10B Zn1 C13B 62.8(11) . . ?
C10B Zn1 C14B 37.3(6) . . ?
C11C Zn1 Si1 144.1(8) . . ?
C11C Zn1 C12C 36.4(7) . . ?
C10D Zn1 C11D 34.9(7) . . ?
C10D Zn1 C12D 57.9(11) . . ?
C11B Zn1 Si1 154.1(8) . . ?
C11B Zn1 C10B 38.3(7) . . ?
C11B Zn1 C12B 38.6(7) . . ?
C11B Zn1 C13B 63.8(11) . . ?
C11B Zn1 C14B 63.3(11) . . ?
C12C Zn1 Si1 152.9(8) . . ?
C12B Zn1 Si1 151.9(8) . . ?
C12B Zn1 C10B 63.6(11) . . ?
C12B Zn1 C13B 37.9(7) . . ?
C12B Zn1 C14B 62.9(11) . . ?
C13C Zn1 Si1 154.4(8) . . ?
C13C Zn1 C11C 60.6(11) . . ?
C13C Zn1 C12C 36.3(7) . . ?
C12D Zn1 C11D 34.7(7) . . ?
C13B Zn1 Si1 141.4(8) . . ?
C13B Zn1 C14B 37.2(7) . . ?
C14C Zn1 Si1 145.2(8) . . ?
C14C Zn1 C11C 61.2(11) . . ?
C14C Zn1 C12C 61.2(11) . . ?
C14C Zn1 C13C 36.7(7) . . ?
C13D Zn1 C10D 59.1(10) . . ?
C13D Zn1 C11D 59.0(10) . . ?
C13D Zn1 C12D 35.4(6) . . ?
C14B Zn1 Si1 137.8(7) . . ?
C10C Zn1 Si1 140.0(8) . . ?
C10C Zn1 C11C 36.7(7) . . ?
C10C Zn1 C12C 61.1(11) . . ?
C10C Zn1 C13C 61.0(11) . . ?
C10C Zn1 C14C 36.9(7) . . ?
C14D Zn1 C10D 35.5(6) . . ?
C14D Zn1 C11D 58.9(10) . . ?
C14D Zn1 C12D 58.8(10) . . ?
C14D Zn1 C13D 36.0(6) . . ?
N1 Si1 Zn1 109.00(10) . . ?
N1 Si1 N2 70.91(12) . . ?
N2 Si1 Zn1 107.67(10) . . ?
C1 Si1 Zn1 120.62(12) . . ?
C1 Si1 N1 118.06(16) . . ?
C1 Si1 N2 120.16(14) . . ?
C20 N1 Si1 91.4(2) . . ?
C20 N1 C27 130.0(3) . . ?
C27 N1 Si1 135.3(2) . . ?
C20 N2 Si1 91.64(19) . . ?
C20 N2 C31 132.1(3) . . ?
C31 N2 Si1 134.7(2) . . ?
C2 C1 Si1 124.6(3) . . ?
C5 C1 Si1 128.6(3) . . ?
C5 C1 C2 106.7(3) . . ?
C1 C2 C6 126.3(3) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 C6 126.1(3) . . ?
C2 C3 C4 109.1(3) . . ?
C2 C3 C7 125.3(4) . . ?
C4 C3 C7 125.5(4) . . ?
C3 C4 C8 125.8(3) . . ?
C5 C4 C3 108.6(3) . . ?
C5 C4 C8 125.6(4) . . ?
C1 C5 C9 126.6(3) . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 C9 125.4(4) . . ?
C11A C10A Zn1 71.0(11) . . ?
C11A C10A C14A 108.7(11) . . ?
C11A C10A C15A 124.0(16) . . ?
C14A C10A Zn1 71.4(14) . . ?
C14A C10A C15A 127.2(16) . . ?
C15A C10A Zn1 126.6(15) . . ?
C10A C11A Zn1 71.5(11) . . ?
C10A C11A C12A 107.9(11) . . ?
C10A C11A C16A 123.6(16) . . ?
C12A C11A Zn1 72.9(10) . . ?
C12A C11A C16A 128.1(16) . . ?
C16A C11A Zn1 127.4(15) . . ?
C11A C12A Zn1 69.9(9) . . ?
C11A C12A C13A 108.2(11) . . ?
C11A C12A C17A 125.1(16) . . ?
C13A C12A Zn1 71.8(14) . . ?
C13A C12A C17A 126.7(16) . . ?
C17A C12A Zn1 126.8(15) . . ?
C12A C13A Zn1 71.2(13) . . ?
C12A C13A C14A 108.1(11) . . ?
C12A C13A C18A 126.4(16) . . ?
C14A C13A Zn1 70.0(15) . . ?
C14A C13A C18A 125.0(15) . . ?
C18A C13A Zn1 130.7(17) . . ?
C10A C14A Zn1 71.0(13) . . ?
C10A C14A C13A 107.1(11) . . ?
C10A C14A C19A 127.4(16) . . ?
C13A C14A Zn1 72.6(15) . . ?
C13A C14A C19A 125.0(16) . . ?
C19A C14A Zn1 128(2) . . ?
N1 C20 C21 127.5(3) . . ?
N2 C20 N1 105.8(3) . . ?
N2 C20 C21 126.7(3) . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 C26 119.5(3) . . ?
C26 C21 C20 119.8(3) . . ?
C21 C22 C23 119.1(4) . . ?
C24 C23 C22 121.2(4) . . ?
C23 C24 C25 119.3(4) . . ?
C24 C25 C26 120.8(4) . . ?
C25 C26 C21 120.1(4) . . ?
N1 C27 C28 105.5(3) . . ?
N1 C27 C29 110.9(4) . . ?
N1 C27 C30 109.7(3) . . ?
C28 C27 C29 109.9(4) . . ?
C30 C27 C28 110.0(4) . . ?
C30 C27 C29 110.8(4) . . ?
N2 C31 C32 108.0(3) . . ?
N2 C31 C33 106.0(3) . . ?
N2 C31 C34 112.1(3) . . ?
C32 C31 C33 110.1(4) . . ?
C32 C31 C34 111.5(4) . . ?
C34 C31 C33 109.0(4) . . ?
C15B C10B Zn1 123.7(10) . . ?
C11B C10B Zn1 68.5(9) . . ?
C11B C10B C15B 123.2(16) . . ?
C11B C10B C14B 108.3(11) . . ?
C14B C10B Zn1 73.4(10) . . ?
C14B C10B C15B 128.6(16) . . ?
C16C C11C Zn1 122.5(10) . . ?
C12C C11C Zn1 72.3(10) . . ?
C12C C11C C16C 122.9(16) . . ?
C12C C11C C10C 108.4(11) . . ?
C10C C11C Zn1 71.1(10) . . ?
C10C C11C C16C 128.7(16) . . ?
C15D C10D Zn1 121.4(10) . . ?
C11D C10D Zn1 74.2(11) . . ?
C11D C10D C15D 123.2(16) . . ?
C11D C10D C14D 108.9(11) . . ?
C14D C10D Zn1 70.7(10) . . ?
C14D C10D C15D 127.9(16) . . ?
C16B C11B Zn1 121.7(11) . . ?
C10B C11B Zn1 73.2(10) . . ?
C10B C11B C16B 125.4(16) . . ?
C12B C11B Zn1 71.0(10) . . ?
C12B C11B C16B 127.0(16) . . ?
C12B C11B C10B 107.6(11) . . ?
C17C C12C Zn1 123.2(10) . . ?
C11C C12C Zn1 71.3(10) . . ?
C11C C12C C17C 124.7(16) . . ?
C13C C12C Zn1 71.3(10) . . ?
C13C C12C C17C 127.8(17) . . ?
C13C C12C C11C 107.5(11) . . ?
C16D C11D Zn1 123.3(10) . . ?
C10D C11D Zn1 70.9(10) . . ?
C10D C11D C16D 124.0(17) . . ?
C12D C11D Zn1 71.4(10) . . ?
C12D C11D C16D 129.3(17) . . ?
C12D C11D C10D 106.8(11) . . ?
C17B C12B Zn1 121.8(10) . . ?
C11B C12B Zn1 70.3(9) . . ?
C11B C12B C17B 124.3(17) . . ?
C11B C12B C13B 108.9(11) . . ?
C13B C12B Zn1 74.2(10) . . ?
C13B C12B C17B 126.8(17) . . ?
C18C C13C Zn1 122.4(10) . . ?
C12C C13C Zn1 72.4(10) . . ?
C12C C13C C18C 126.3(16) . . ?
C12C C13C C14C 109.0(11) . . ?
C14C C13C Zn1 71.4(10) . . ?
C14C C13C C18C 124.7(16) . . ?
C17D C12D Zn1 121.8(10) . . ?
C11D C12D Zn1 74.0(11) . . ?
C11D C12D C17D 126.5(17) . . ?
C11D C12D C13D 109.6(11) . . ?
C13D C12D Zn1 70.8(10) . . ?
C13D C12D C17D 123.9(17) . . ?
C18B C13B Zn1 124.9(10) . . ?
C12B C13B Zn1 67.9(9) . . ?
C12B C13B C18B 126.2(16) . . ?
C12B C13B C14B 107.3(11) . . ?
C14B C13B Zn1 72.4(9) . . ?
C14B C13B C18B 126.5(16) . . ?
C19C C14C Zn1 122.3(11) . . ?
C13C C14C Zn1 71.9(10) . . ?
C13C C14C C19C 124.7(16) . . ?
C13C C14C C10C 107.1(11) . . ?
C10C C14C Zn1 71.3(10) . . ?
C10C C14C C19C 128.2(16) . . ?
C18D C13D Zn1 120.4(11) . . ?
C12D C13D Zn1 73.8(11) . . ?
C12D C13D C18D 126.7(16) . . ?
C12D C13D C14D 106.9(11) . . ?
C14D C13D Zn1 71.5(10) . . ?
C14D C13D C18D 126.5(16) . . ?
C19B C14B Zn1 126.1(10) . . ?
C10B C14B Zn1 69.3(9) . . ?
C10B C14B C19B 125.5(16) . . ?
C10B C14B C13B 107.9(11) . . ?
C13B C14B Zn1 70.5(9) . . ?
C13B C14B C19B 126.5(16) . . ?
C15C C10C Zn1 122.0(11) . . ?
C11C C10C Zn1 72.2(10) . . ?
C11C C10C C15C 126.5(17) . . ?
C11C C10C C14C 108.0(11) . . ?
C14C C10C Zn1 71.8(9) . . ?
C14C C10C C15C 125.4(16) . . ?
C19D C14D Zn1 119.7(12) . . ?
C10D C14D Zn1 73.8(11) . . ?
C10D C14D C19D 126.3(17) . . ?
C10D C14D C13D 107.9(11) . . ?
C13D C14D Zn1 72.5(10) . . ?
C13D C14D C19D 125.9(17) . . ?
C40A C39A C38A 119.6 . . ?
C37A C38A C39A 119.6 . . ?
C38A C37A C36A 121.6 . . ?
C37A C36A C35A 121.0 . . ?
C37A C36A C41A 117.9 . . ?
C41A C36A C35A 121.0 . . ?
C40A C41A C36A 120.8 . . ?
C41A C40A C39A 120.5 . . ?
C38B C39B C40B 119.7 . . ?
C41B C40B C39B 119.5 . . ?
C40B C41B C36B 121.6 . . ?
C41B C36B C35B 121.2 . . ?
C41B C36B C37B 118.0 . . ?
C37B C36B C35B 120.8 . . ?
C38B C37B C36B 120.6 . . ?
C39B C38B C37B 120.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_skpfkb17
_database_code_depnum_ccdc_archive 'CCDC 2019956'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H54 N2 Si Zn'
_chemical_formula_sum            'C36 H54 N2 Si Zn'
_chemical_formula_weight         608.27
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   8.5961(4)
_cell_length_b                   10.5095(3)
_cell_length_c                   19.1188(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.139(4)
_cell_angle_gamma                90
_cell_volume                     1705.28(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21190
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      1.94
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.9121
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21928
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.038
_diffrn_reflns_theta_min         1.938
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                5781
_reflns_number_total             6435
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2463 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0671
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: C16A(0.55) H16A(0.55) C16B(0.45) H16B(0.45) H17D(0.45) H17E(0.45)
 H17F(0.45) H17A(0.55) H17B(0.55) H17C(0.55) H18D(0.45) H18E(0.45) H18F(0.45)
 H18A(0.55) H18B(0.55) H18C(0.55)
3.a Ternary CH refined with riding coordinates:
 C16A(H16A), C16B(H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C15(H15A,
 H15B,H15C), C17(H17D,H17E,H17F), C17(H17A,H17B,H17C), C18(H18D,H18E,H18F),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47996(4) 0.77034(3) 0.39366(2) 0.02667(10) Uani 1 1 d . . . . .
Si1 Si 0.58331(9) 0.62563(8) 0.47921(4) 0.01941(18) Uani 1 1 d . . . . .
N1 N 0.4369(3) 0.5880(2) 0.53658(12) 0.0195(5) Uani 1 1 d . . . . .
N2 N 0.6288(3) 0.7161(2) 0.56257(13) 0.0228(6) Uani 1 1 d . . . . .
C8 C 0.9349(4) 0.1959(3) 0.49858(19) 0.0320(8) Uani 1 1 d . . . . .
H8A H 1.046703 0.212225 0.515801 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.925048 0.132905 0.460327 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.884659 0.163212 0.537489 0.048 Uiso 1 1 calc GR . . . .
C1 C 0.7127(3) 0.5014(3) 0.46239(15) 0.0220(6) Uani 1 1 d . . . . .
C2 C 0.7768(4) 0.4845(3) 0.39796(16) 0.0229(6) Uani 1 1 d . . . . .
C3 C 0.8630(3) 0.3727(3) 0.40331(16) 0.0236(7) Uani 1 1 d . . . . .
C4 C 0.8557(4) 0.3177(3) 0.47110(17) 0.0242(6) Uani 1 1 d . . . . .
C5 C 0.7656(4) 0.3947(3) 0.50676(16) 0.0243(7) Uani 1 1 d . . . . .
C6 C 0.7596(4) 0.5756(3) 0.33645(16) 0.0316(8) Uani 1 1 d . . . . .
H6A H 0.647852 0.584283 0.316400 0.047 Uiso 1 1 calc GR . . . .
H6B H 0.817659 0.542941 0.300099 0.047 Uiso 1 1 calc GR . . . .
H6C H 0.801969 0.658877 0.352797 0.047 Uiso 1 1 calc GR . . . .
C7 C 0.9459(4) 0.3145(3) 0.34726(18) 0.0330(8) Uani 1 1 d . . . . .
H7A H 0.869811 0.266798 0.313573 0.050 Uiso 1 1 calc GR . . . .
H7B H 1.028755 0.256914 0.369631 0.050 Uiso 1 1 calc GR . . . .
H7C H 0.992974 0.382103 0.322147 0.050 Uiso 1 1 calc GR . . . .
C9 C 0.7272(5) 0.3688(4) 0.57984(17) 0.0350(9) Uani 1 1 d . . . . .
H9A H 0.820424 0.385315 0.615324 0.053 Uiso 1 1 calc GR . . . .
H9B H 0.695253 0.279692 0.582974 0.053 Uiso 1 1 calc GR . . . .
H9C H 0.640899 0.424467 0.588634 0.053 Uiso 1 1 calc GR . . . .
C10 C 0.4480(5) 0.8672(3) 0.29015(18) 0.0325(8) Uani 1 1 d . . . . .
C11 C 0.2963(4) 0.8446(3) 0.3095(2) 0.0418(10) Uani 1 1 d . . . . .
C12 C 0.2867(4) 0.9181(4) 0.3715(2) 0.0416(9) Uani 1 1 d . . . . .
C13 C 0.4310(4) 0.9829(3) 0.39036(18) 0.0342(9) Uani 1 1 d . . . . .
C14 C 0.5303(4) 0.9527(3) 0.34042(17) 0.0284(7) Uani 1 1 d . . . . .
C15 C 0.5069(7) 0.8209(5) 0.22455(19) 0.0591(13) Uani 1 1 d . . . . .
H15A H 0.621154 0.833398 0.229942 0.089 Uiso 1 1 calc GR . . . .
H15B H 0.455346 0.869062 0.183394 0.089 Uiso 1 1 calc GR . . . .
H15C H 0.482504 0.730290 0.217615 0.089 Uiso 1 1 calc GR . . . .
C16A C 0.1434(9) 0.7710(7) 0.2841(5) 0.0347(16) Uani 0.55 1 d . . P A 1
H16A H 0.076155 0.779068 0.322025 0.042 Uiso 0.55 1 calc R . P A 1
C16B C 0.1895(11) 0.7615(8) 0.2495(6) 0.0326(19) Uani 0.45 1 d . . P A 2
H16B H 0.255154 0.752295 0.211062 0.039 Uiso 0.45 1 calc R . P A 2
C17 C 0.0541(7) 0.8349(5) 0.2177(3) 0.086(2) Uani 1 1 d . . . . .
H17D H 0.007166 0.877398 0.254894 0.128 Uiso 0.45 1 calc GR . P A 2
H17E H -0.023850 0.778026 0.190767 0.128 Uiso 0.45 1 calc GR . P A 2
H17F H 0.087188 0.898820 0.185735 0.128 Uiso 0.45 1 calc GR . P A 2
H17A H 0.046065 0.926449 0.226058 0.128 Uiso 0.55 1 calc GR . P A 1
H17B H -0.051867 0.798305 0.206621 0.128 Uiso 0.55 1 calc GR . P A 1
H17C H 0.110823 0.820708 0.177752 0.128 Uiso 0.55 1 calc GR . P A 1
C18 C 0.1690(6) 0.6317(4) 0.2737(2) 0.0500(10) Uani 1 1 d . . . . .
H18D H 0.272536 0.592952 0.289053 0.075 Uiso 0.45 1 calc GR . P A 2
H18E H 0.110992 0.581664 0.234790 0.075 Uiso 0.45 1 calc GR . P A 2
H18F H 0.109810 0.633240 0.313461 0.075 Uiso 0.45 1 calc GR . P A 2
H18A H 0.245958 0.620030 0.241501 0.075 Uiso 0.55 1 calc GR . P A 1
H18B H 0.069049 0.591723 0.253305 0.075 Uiso 0.55 1 calc GR . P A 1
H18C H 0.208826 0.592133 0.319469 0.075 Uiso 0.55 1 calc GR . P A 1
C19 C 0.1473(6) 0.9347(5) 0.4086(3) 0.0809(19) Uani 1 1 d . . . . .
H19A H 0.082609 0.857433 0.402873 0.121 Uiso 1 1 calc GR . . . .
H19B H 0.084458 1.007288 0.388163 0.121 Uiso 1 1 calc GR . . . .
H19C H 0.183535 0.950067 0.459135 0.121 Uiso 1 1 calc GR . . . .
C20 C 0.4717(7) 1.0766(4) 0.4506(2) 0.0625(14) Uani 1 1 d . . . . .
H20A H 0.375417 1.118969 0.459807 0.094 Uiso 1 1 calc GR . . . .
H20B H 0.545431 1.140251 0.437687 0.094 Uiso 1 1 calc GR . . . .
H20C H 0.520448 1.031183 0.493252 0.094 Uiso 1 1 calc GR . . . .
C21 C 0.6896(5) 1.0086(4) 0.3381(2) 0.0499(10) Uani 1 1 d . . . . .
H21A H 0.743572 1.023678 0.386518 0.075 Uiso 1 1 calc GR . . . .
H21B H 0.677868 1.089313 0.312155 0.075 Uiso 1 1 calc GR . . . .
H21C H 0.751767 0.949348 0.314139 0.075 Uiso 1 1 calc GR . . . .
C22 C 0.5028(3) 0.6699(3) 0.58569(15) 0.0214(6) Uani 1 1 d . . . . .
C23 C 0.4479(4) 0.7026(3) 0.65343(17) 0.0253(7) Uani 1 1 d . . . . .
C24 C 0.3440(4) 0.8027(3) 0.6569(2) 0.0323(8) Uani 1 1 d . . . . .
H24 H 0.305341 0.850885 0.615732 0.039 Uiso 1 1 calc R . . . .
C25 C 0.2974(4) 0.8312(4) 0.7217(2) 0.0436(10) Uani 1 1 d . . . . .
H25 H 0.226581 0.899646 0.724701 0.052 Uiso 1 1 calc R . . . .
C26 C 0.3524(5) 0.7618(4) 0.7812(2) 0.0437(10) Uani 1 1 d . . . . .
H26 H 0.317119 0.781143 0.824675 0.052 Uiso 1 1 calc R . . . .
C27 C 0.4581(5) 0.6645(4) 0.77853(19) 0.0417(9) Uani 1 1 d . . . . .
H27 H 0.498276 0.618307 0.820214 0.050 Uiso 1 1 calc R . . . .
C28 C 0.5059(4) 0.6342(4) 0.71466(17) 0.0340(8) Uani 1 1 d . . . . .
H28 H 0.578261 0.566546 0.712504 0.041 Uiso 1 1 calc R . . . .
C29 C 0.2824(4) 0.5224(3) 0.52541(16) 0.0233(6) Uani 1 1 d . . . . .
C30 C 0.1519(4) 0.6166(3) 0.49734(18) 0.0321(8) Uani 1 1 d . . . . .
H30A H 0.144794 0.682124 0.533188 0.048 Uiso 1 1 calc GR . . . .
H30B H 0.051203 0.571438 0.486774 0.048 Uiso 1 1 calc GR . . . .
H30C H 0.176064 0.656788 0.454059 0.048 Uiso 1 1 calc GR . . . .
C31 C 0.2936(4) 0.4199(4) 0.4703(2) 0.0390(9) Uani 1 1 d . . . . .
H31A H 0.316324 0.459519 0.426578 0.058 Uiso 1 1 calc GR . . . .
H31B H 0.193377 0.373871 0.460357 0.058 Uiso 1 1 calc GR . . . .
H31C H 0.378246 0.360395 0.488289 0.058 Uiso 1 1 calc GR . . . .
C32 C 0.2460(4) 0.4617(4) 0.59365(18) 0.0386(9) Uani 1 1 d . . . . .
H32A H 0.329747 0.401408 0.611773 0.058 Uiso 1 1 calc GR . . . .
H32B H 0.145095 0.416658 0.583844 0.058 Uiso 1 1 calc GR . . . .
H32C H 0.239909 0.528145 0.629078 0.058 Uiso 1 1 calc GR . . . .
C33 C 0.7679(4) 0.7891(3) 0.59730(18) 0.0312(8) Uani 1 1 d . . . . .
C34 C 0.8452(4) 0.8432(3) 0.53737(18) 0.0319(8) Uani 1 1 d . . . . .
H34A H 0.874465 0.773460 0.508020 0.048 Uiso 1 1 calc GR . . . .
H34B H 0.939890 0.890981 0.557298 0.048 Uiso 1 1 calc GR . . . .
H34C H 0.771145 0.900090 0.508230 0.048 Uiso 1 1 calc GR . . . .
C35 C 0.8803(4) 0.6961(5) 0.6407(2) 0.0487(11) Uani 1 1 d . . . . .
H35A H 0.831078 0.662473 0.679747 0.073 Uiso 1 1 calc GR . . . .
H35B H 0.978157 0.740269 0.660002 0.073 Uiso 1 1 calc GR . . . .
H35C H 0.903850 0.625850 0.610394 0.073 Uiso 1 1 calc GR . . . .
C36 C 0.7186(5) 0.8988(4) 0.6419(2) 0.0530(12) Uani 1 1 d . . . . .
H36A H 0.631813 0.946068 0.614096 0.080 Uiso 1 1 calc GR . . . .
H36B H 0.808374 0.955882 0.655592 0.080 Uiso 1 1 calc GR . . . .
H36C H 0.684047 0.864423 0.684569 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Si1 2.3056(9) . ?
Zn1 C10 2.203(3) . ?
Zn1 C11 2.210(3) . ?
Zn1 C12 2.264(3) . ?
Zn1 C13 2.272(3) . ?
Zn1 C14 2.244(3) . ?
Si1 N1 1.839(3) . ?
Si1 N2 1.844(3) . ?
Si1 C1 1.777(3) . ?
N1 C22 1.332(4) . ?
N1 C29 1.482(4) . ?
N2 C22 1.325(4) . ?
N2 C33 1.485(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C4 1.505(5) . ?
C1 C2 1.438(4) . ?
C1 C5 1.435(4) . ?
C2 C3 1.384(4) . ?
C2 C6 1.506(4) . ?
C3 C4 1.429(4) . ?
C3 C7 1.507(4) . ?
C4 C5 1.374(4) . ?
C5 C9 1.511(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.430(6) . ?
C10 C14 1.420(5) . ?
C10 C15 1.506(5) . ?
C11 C12 1.429(6) . ?
C11 C16A 1.535(8) . ?
C11 C16B 1.608(9) . ?
C12 C13 1.411(5) . ?
C12 C19 1.497(6) . ?
C13 C14 1.414(5) . ?
C13 C20 1.513(5) . ?
C14 C21 1.498(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16A H16A 1.0000 . ?
C16A C17 1.531(9) . ?
C16A C18 1.499(9) . ?
C16B H16B 1.0000 . ?
C16B C17 1.448(10) . ?
C16B C18 1.461(9) . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.488(4) . ?
C23 C24 1.387(5) . ?
C23 C28 1.397(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.528(4) . ?
C29 C31 1.521(5) . ?
C29 C32 1.529(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.523(5) . ?
C33 C35 1.524(5) . ?
C33 C36 1.533(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Zn1 Si1 157.05(10) . . ?
C10 Zn1 C11 37.83(15) . . ?
C10 Zn1 C12 62.10(14) . . ?
C10 Zn1 C13 61.63(12) . . ?
C10 Zn1 C14 37.22(12) . . ?
C11 Zn1 Si1 154.11(10) . . ?
C11 Zn1 C12 37.22(15) . . ?
C11 Zn1 C13 61.64(13) . . ?
C11 Zn1 C14 62.30(13) . . ?
C12 Zn1 Si1 140.68(10) . . ?
C12 Zn1 C13 36.24(13) . . ?
C13 Zn1 Si1 135.81(9) . . ?
C14 Zn1 Si1 143.59(9) . . ?
C14 Zn1 C12 61.19(13) . . ?
C14 Zn1 C13 36.49(13) . . ?
N1 Si1 Zn1 109.99(8) . . ?
N1 Si1 N2 70.52(11) . . ?
N2 Si1 Zn1 106.14(9) . . ?
C1 Si1 Zn1 122.55(10) . . ?
C1 Si1 N1 117.20(13) . . ?
C1 Si1 N2 118.84(13) . . ?
C22 N1 Si1 91.54(19) . . ?
C22 N1 C29 132.3(3) . . ?
C29 N1 Si1 134.17(19) . . ?
C22 N2 Si1 91.53(19) . . ?
C22 N2 C33 133.0(3) . . ?
C33 N2 Si1 134.3(2) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
C2 C1 Si1 125.5(2) . . ?
C5 C1 Si1 128.0(2) . . ?
C5 C1 C2 106.4(3) . . ?
C1 C2 C6 126.0(3) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 C6 125.6(3) . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 C7 126.8(3) . . ?
C4 C3 C7 125.1(3) . . ?
C3 C4 C8 125.3(3) . . ?
C5 C4 C8 126.0(3) . . ?
C5 C4 C3 108.7(3) . . ?
C1 C5 C9 126.3(3) . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 C9 125.2(3) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Zn1 71.3(2) . . ?
C11 C10 C15 127.1(4) . . ?
C14 C10 Zn1 72.94(18) . . ?
C14 C10 C11 107.9(3) . . ?
C14 C10 C15 124.8(4) . . ?
C15 C10 Zn1 126.1(3) . . ?
C10 C11 Zn1 70.85(18) . . ?
C10 C11 C16A 140.5(5) . . ?
C10 C11 C16B 110.3(5) . . ?
C12 C11 Zn1 73.5(2) . . ?
C12 C11 C10 107.5(3) . . ?
C12 C11 C16A 112.0(5) . . ?
C12 C11 C16B 141.6(5) . . ?
C16A C11 Zn1 122.0(3) . . ?
C16B C11 Zn1 126.1(4) . . ?
C11 C12 Zn1 69.31(19) . . ?
C11 C12 C19 127.8(4) . . ?
C13 C12 Zn1 72.18(19) . . ?
C13 C12 C11 108.0(3) . . ?
C13 C12 C19 124.1(4) . . ?
C19 C12 Zn1 127.6(3) . . ?
C12 C13 Zn1 71.6(2) . . ?
C12 C13 C14 108.6(3) . . ?
C12 C13 C20 126.6(4) . . ?
C14 C13 Zn1 70.66(18) . . ?
C14 C13 C20 124.7(4) . . ?
C20 C13 Zn1 126.8(2) . . ?
C10 C14 Zn1 69.84(19) . . ?
C10 C14 C21 126.0(4) . . ?
C13 C14 Zn1 72.85(19) . . ?
C13 C14 C10 108.1(3) . . ?
C13 C14 C21 125.8(3) . . ?
C21 C14 Zn1 126.3(2) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16A H16A 107.0 . . ?
C17 C16A C11 109.5(6) . . ?
C17 C16A H16A 107.0 . . ?
C18 C16A C11 113.4(5) . . ?
C18 C16A H16A 107.0 . . ?
C18 C16A C17 112.5(6) . . ?
C11 C16B H16B 104.6 . . ?
C17 C16B C11 110.0(6) . . ?
C17 C16B H16B 104.6 . . ?
C17 C16B C18 120.1(7) . . ?
C18 C16B C11 111.4(6) . . ?
C18 C16B H16B 104.6 . . ?
C16A C17 H17A 109.5 . . ?
C16A C17 H17B 109.5 . . ?
C16A C17 H17C 109.5 . . ?
C16B C17 H17D 109.5 . . ?
C16B C17 H17E 109.5 . . ?
C16B C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16A C18 H18A 109.5 . . ?
C16A C18 H18B 109.5 . . ?
C16A C18 H18C 109.5 . . ?
C16B C18 H18D 109.5 . . ?
C16B C18 H18E 109.5 . . ?
C16B C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C23 127.2(3) . . ?
N2 C22 N1 106.3(3) . . ?
N2 C22 C23 126.5(3) . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 C28 119.8(3) . . ?
C28 C23 C22 119.3(3) . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(3) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.3(4) . . ?
C27 C28 H28 119.9 . . ?
N1 C29 C30 109.9(2) . . ?
N1 C29 C31 106.0(2) . . ?
N1 C29 C32 111.8(2) . . ?
C30 C29 C32 109.4(3) . . ?
C31 C29 C30 109.8(3) . . ?
C31 C29 C32 109.9(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 105.9(3) . . ?
N2 C33 C35 107.9(3) . . ?
N2 C33 C36 111.3(3) . . ?
C34 C33 C35 109.6(3) . . ?
C34 C33 C36 109.3(3) . . ?
C35 C33 C36 112.7(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT241_skpfkb17            
;
PROBLEM: High MainMol Ueq as Compared to Neighbors of C17 Check
RESPONSE: slightly disordered isoproply group
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_skp205
_database_code_depnum_ccdc_archive 'CCDC 2019958'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H48 Cl N2 Rh Si'
_chemical_formula_sum            'C32 H48 Cl N2 Rh Si'
_chemical_formula_weight         627.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4019(6)
_cell_length_b                   20.6248(10)
_cell_length_c                   13.6772(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.761(5)
_cell_angle_gamma                90
_cell_volume                     3148.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23361
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      1.81
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.8196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20489
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.506
_diffrn_reflns_theta_min         1.813
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'IPDS 150K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7018
_reflns_number_total             8650
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+1.0620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0713
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C25(H25), C26(H26), C29(H29), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C31(H31C,H31D), C31(H31A,H31B), C32A(H32A,
 H32B), C32B(H32C,H32D)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.54204(2) 0.66810(2) 0.66331(2) 0.01768(4) Uani 1 1 d . . . . .
Cl1 Cl 0.53865(4) 0.74515(2) 0.79210(4) 0.03025(10) Uani 1 1 d . . . . .
Si1 Si 0.74635(4) 0.68004(2) 0.69337(3) 0.01593(9) Uani 1 1 d . . . . .
N1 N 0.82472(12) 0.62184(7) 0.78781(11) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.84507(11) 0.62829(6) 0.63531(10) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.82090(15) 0.76310(8) 0.71781(14) 0.0226(3) Uani 1 1 d . . . . .
H1 H 0.796142 0.782044 0.777803 0.027 Uiso 1 1 calc R . . . .
C2 C 0.78094(17) 0.80931(8) 0.63145(15) 0.0268(4) Uani 1 1 d . . . . .
C3 C 0.8786(2) 0.83293(10) 0.6030(2) 0.0419(5) Uani 1 1 d . . . . .
C4 C 0.9865(2) 0.80603(11) 0.6673(2) 0.0482(6) Uani 1 1 d . . . . .
C5 C 0.95506(17) 0.76626(9) 0.73499(18) 0.0348(5) Uani 1 1 d . . . . .
C6 C 0.65310(19) 0.82265(10) 0.58546(16) 0.0336(4) Uani 1 1 d . . . . .
H6A H 0.614528 0.782546 0.556858 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.648971 0.855179 0.532646 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.611763 0.838986 0.636651 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.8827(3) 0.87745(14) 0.5164(3) 0.0701(9) Uani 1 1 d . . . . .
H7A H 0.916124 0.854121 0.465940 0.105 Uiso 1 1 calc GR . . . .
H7B H 0.933244 0.915018 0.540002 0.105 Uiso 1 1 calc GR . . . .
H7C H 0.801472 0.892171 0.486986 0.105 Uiso 1 1 calc GR . . . .
C8 C 1.1115(3) 0.82278(16) 0.6550(4) 0.0924(14) Uani 1 1 d . . . . .
H8A H 1.119779 0.812488 0.586816 0.139 Uiso 1 1 calc GR . . . .
H8B H 1.169851 0.797586 0.702635 0.139 Uiso 1 1 calc GR . . . .
H8C H 1.125988 0.869162 0.667628 0.139 Uiso 1 1 calc GR . . . .
C9 C 1.0382(2) 0.73117(11) 0.8165(2) 0.0553(8) Uani 1 1 d . . . . .
H9A H 1.012494 0.737855 0.879926 0.083 Uiso 1 1 calc GR . . . .
H9B H 1.119714 0.747911 0.821965 0.083 Uiso 1 1 calc GR . . . .
H9C H 1.036898 0.684731 0.801147 0.083 Uiso 1 1 calc GR . . . .
C10 C 0.87392(14) 0.59274(8) 0.71872(12) 0.0172(3) Uani 1 1 d . . . . .
C11 C 0.94195(15) 0.53081(8) 0.73094(13) 0.0204(3) Uani 1 1 d . . . . .
C12 C 0.88157(17) 0.47280(9) 0.70502(14) 0.0271(4) Uani 1 1 d . . . . .
H12 H 0.798304 0.473281 0.676535 0.033 Uiso 1 1 calc R . . . .
C13 C 0.9422(2) 0.41427(9) 0.72052(15) 0.0320(4) Uani 1 1 d . . . . .
H13 H 0.900685 0.374759 0.702131 0.038 Uiso 1 1 calc R . . . .
C14 C 1.0630(2) 0.41348(10) 0.76272(15) 0.0336(4) Uani 1 1 d . . . . .
H14 H 1.104116 0.373291 0.774611 0.040 Uiso 1 1 calc R . . . .
C15 C 1.12402(17) 0.47067(10) 0.78765(15) 0.0306(4) Uani 1 1 d . . . . .
H15 H 1.207374 0.469720 0.815774 0.037 Uiso 1 1 calc R . . . .
C16 C 1.06456(16) 0.52987(9) 0.77195(14) 0.0252(4) Uani 1 1 d . . . . .
H16 H 1.106994 0.569265 0.788982 0.030 Uiso 1 1 calc R . . . .
C17 C 0.88938(14) 0.62351(8) 0.54079(12) 0.0193(3) Uani 1 1 d . . . . .
C18 C 0.84908(19) 0.56009(9) 0.48685(15) 0.0303(4) Uani 1 1 d . . . . .
H18A H 0.887643 0.523564 0.526707 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.871832 0.559982 0.421510 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.761888 0.555999 0.477683 0.045 Uiso 1 1 calc GR . . . .
C19 C 1.02585(16) 0.62933(11) 0.56084(16) 0.0332(4) Uani 1 1 d . . . . .
H19A H 1.050604 0.669026 0.598848 0.050 Uiso 1 1 calc GR . . . .
H19B H 1.052612 0.631017 0.497195 0.050 Uiso 1 1 calc GR . . . .
H19C H 1.061810 0.591677 0.599332 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.83581(17) 0.68073(9) 0.47571(14) 0.0281(4) Uani 1 1 d . . . . .
H20A H 0.748205 0.678775 0.464448 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.861043 0.678665 0.411442 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.863845 0.721428 0.509526 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.80408(18) 0.59823(11) 0.88551(14) 0.0327(4) Uani 1 1 d . . . . .
C22 C 0.6873(2) 0.56036(14) 0.8695(2) 0.0534(7) Uani 1 1 d . . . . .
H22A H 0.622012 0.587377 0.833268 0.080 Uiso 1 1 calc GR . . . .
H22B H 0.670114 0.548110 0.934411 0.080 Uiso 1 1 calc GR . . . .
H22C H 0.694554 0.521187 0.830654 0.080 Uiso 1 1 calc GR . . . .
C23 C 0.9066(2) 0.55599(12) 0.94074(15) 0.0395(5) Uani 1 1 d . . . . .
H23A H 0.906994 0.514622 0.905549 0.059 Uiso 1 1 calc GR . . . .
H23B H 0.895518 0.547900 1.008883 0.059 Uiso 1 1 calc GR . . . .
H23C H 0.982965 0.578348 0.943189 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.7965(3) 0.65871(13) 0.94844(17) 0.0549(7) Uani 1 1 d . . . . .
H24A H 0.873839 0.681196 0.961060 0.082 Uiso 1 1 calc GR . . . .
H24B H 0.776540 0.646041 1.012161 0.082 Uiso 1 1 calc GR . . . .
H24C H 0.734262 0.687683 0.912474 0.082 Uiso 1 1 calc GR . . . .
C25 C 0.34051(16) 0.67624(11) 0.60499(17) 0.0360(5) Uani 1 1 d . . . . .
H25 H 0.309484 0.718127 0.626445 0.043 Uiso 1 1 calc R . . A .
C26 C 0.35877(16) 0.63286(10) 0.68115(17) 0.0320(4) Uani 1 1 d . . . . .
H26 H 0.333978 0.648463 0.743138 0.038 Uiso 1 1 calc R . . . .
C27 C 0.3559(3) 0.56072(12) 0.6687(3) 0.0683(10) Uani 1 1 d . . . . .
H27A H 0.354984 0.541066 0.734534 0.082 Uiso 1 1 calc R . . . .
H27B H 0.279321 0.549115 0.623625 0.082 Uiso 1 1 calc R . . . .
C28 C 0.4531(2) 0.53046(10) 0.6296(2) 0.0469(6) Uani 1 1 d . . . . .
H28A H 0.417031 0.506297 0.568261 0.056 Uiso 1 1 calc R . . . .
H28B H 0.492764 0.498298 0.679200 0.056 Uiso 1 1 calc R . . . .
C29 C 0.54865(15) 0.57467(8) 0.60486(15) 0.0250(4) Uani 1 1 d . . . . .
H29 H 0.630650 0.555141 0.618814 0.030 Uiso 1 1 calc R . . . .
C30 C 0.52978(15) 0.61937(9) 0.52610(14) 0.0257(4) Uani 1 1 d . . . . .
H30 H 0.600832 0.625794 0.494700 0.031 Uiso 1 1 calc R . . . .
C31 C 0.41038(19) 0.63024(15) 0.45535(18) 0.0490(6) Uani 1 1 d . . . . .
H31C H 0.419972 0.666721 0.410585 0.059 Uiso 0.564(15) 1 calc R . P B 2
H31D H 0.391809 0.591105 0.413132 0.059 Uiso 0.564(15) 1 calc R . P B 2
H31A H 0.425829 0.648098 0.391980 0.059 Uiso 0.436(15) 1 calc R . P B 1
H31B H 0.370584 0.587721 0.440081 0.059 Uiso 0.436(15) 1 calc R . P B 1
C32A C 0.3269(6) 0.6742(5) 0.4928(4) 0.0277(15) Uani 0.436(15) 1 d . . P B 1
H32A H 0.243895 0.660890 0.463038 0.033 Uiso 0.436(15) 1 calc R . P B 1
H32B H 0.338316 0.718639 0.468895 0.033 Uiso 0.436(15) 1 calc R . P B 1
C32B C 0.3072(4) 0.6441(5) 0.4998(4) 0.0346(15) Uani 0.564(15) 1 d . . P B 2
H32C H 0.263907 0.603157 0.505483 0.042 Uiso 0.564(15) 1 calc R . P B 2
H32D H 0.252100 0.673289 0.454661 0.042 Uiso 0.564(15) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl1 2.3785(5) . ?
Rh1 Si1 2.2947(5) . ?
Rh1 C25 2.2797(18) . ?
Rh1 C26 2.2721(18) . ?
Rh1 C29 2.0935(17) . ?
Rh1 C30 2.1083(18) . ?
Si1 N1 1.8540(14) . ?
Si1 N2 1.8443(14) . ?
Si1 C1 1.9113(17) . ?
N1 C10 1.336(2) . ?
N1 C21 1.485(2) . ?
N2 C10 1.339(2) . ?
N2 C17 1.484(2) . ?
C1 C2 1.514(3) . ?
C1 C5 1.501(3) . ?
C2 C3 1.343(3) . ?
C2 C6 1.491(3) . ?
C3 C4 1.468(4) . ?
C3 C7 1.507(4) . ?
C4 C5 1.339(4) . ?
C4 C8 1.508(4) . ?
C5 C9 1.495(3) . ?
C10 C11 1.486(2) . ?
C11 C12 1.390(2) . ?
C11 C16 1.396(2) . ?
C12 C13 1.386(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.377(3) . ?
C15 C16 1.392(3) . ?
C17 C18 1.526(2) . ?
C17 C19 1.529(2) . ?
C17 C20 1.528(2) . ?
C21 C22 1.520(3) . ?
C21 C23 1.528(3) . ?
C21 C24 1.528(3) . ?
C25 C26 1.357(3) . ?
C25 C32A 1.512(6) . ?
C25 C32B 1.558(5) . ?
C26 C27 1.497(3) . ?
C27 C28 1.465(3) . ?
C28 C29 1.511(3) . ?
C29 C30 1.401(3) . ?
C30 C31 1.518(3) . ?
C31 C32A 1.479(6) . ?
C31 C32B 1.459(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 Rh1 Cl1 87.982(17) . . ?
C25 Rh1 Cl1 92.44(6) . . ?
C25 Rh1 Si1 165.65(6) . . ?
C26 Rh1 Cl1 88.86(5) . . ?
C26 Rh1 Si1 159.61(6) . . ?
C26 Rh1 C25 34.68(8) . . ?
C29 Rh1 Cl1 154.83(6) . . ?
C29 Rh1 Si1 93.03(5) . . ?
C29 Rh1 C25 92.65(7) . . ?
C29 Rh1 C26 81.49(7) . . ?
C29 Rh1 C30 38.95(7) . . ?
C30 Rh1 Cl1 165.84(5) . . ?
C30 Rh1 Si1 95.24(5) . . ?
C30 Rh1 C25 81.05(7) . . ?
C30 Rh1 C26 92.72(7) . . ?
N1 Si1 Rh1 112.51(5) . . ?
N1 Si1 C1 108.93(7) . . ?
N2 Si1 Rh1 123.17(5) . . ?
N2 Si1 N1 71.07(6) . . ?
N2 Si1 C1 107.78(7) . . ?
C1 Si1 Rh1 121.77(6) . . ?
C10 N1 Si1 90.59(10) . . ?
C10 N1 C21 130.97(15) . . ?
C21 N1 Si1 134.17(12) . . ?
C10 N2 Si1 90.89(10) . . ?
C10 N2 C17 129.61(14) . . ?
C17 N2 Si1 139.42(11) . . ?
C2 C1 Si1 112.05(12) . . ?
C5 C1 Si1 117.97(12) . . ?
C5 C1 C2 103.29(16) . . ?
C3 C2 C1 108.58(18) . . ?
C3 C2 C6 127.43(19) . . ?
C6 C2 C1 123.94(17) . . ?
C2 C3 C4 109.4(2) . . ?
C2 C3 C7 127.5(2) . . ?
C4 C3 C7 123.0(2) . . ?
C3 C4 C8 122.8(3) . . ?
C5 C4 C3 109.61(19) . . ?
C5 C4 C8 127.6(3) . . ?
C4 C5 C1 109.06(19) . . ?
C4 C5 C9 126.4(2) . . ?
C9 C5 C1 124.5(2) . . ?
N1 C10 N2 106.92(14) . . ?
N1 C10 C11 126.26(15) . . ?
N2 C10 C11 126.74(15) . . ?
C12 C11 C10 119.42(15) . . ?
C12 C11 C16 119.59(16) . . ?
C16 C11 C10 120.93(15) . . ?
C13 C12 C11 120.36(18) . . ?
C14 C13 C12 119.87(18) . . ?
C15 C14 C13 120.29(17) . . ?
C14 C15 C16 120.50(18) . . ?
C15 C16 C11 119.37(18) . . ?
N2 C17 C18 110.83(14) . . ?
N2 C17 C19 110.69(14) . . ?
N2 C17 C20 106.83(13) . . ?
C18 C17 C19 110.44(15) . . ?
C18 C17 C20 109.58(15) . . ?
C20 C17 C19 108.37(15) . . ?
N1 C21 C22 109.50(17) . . ?
N1 C21 C23 112.71(16) . . ?
N1 C21 C24 106.06(18) . . ?
C22 C21 C23 109.70(19) . . ?
C22 C21 C24 110.6(2) . . ?
C24 C21 C23 108.20(18) . . ?
C26 C25 Rh1 72.35(11) . . ?
C26 C25 C32A 136.8(4) . . ?
C26 C25 C32B 113.5(4) . . ?
C32A C25 Rh1 103.9(3) . . ?
C32B C25 Rh1 109.27(18) . . ?
C25 C26 Rh1 72.97(11) . . ?
C25 C26 C27 124.8(2) . . ?
C27 C26 Rh1 107.74(13) . . ?
C28 C27 C26 117.68(19) . . ?
C27 C28 C29 117.27(18) . . ?
C28 C29 Rh1 112.74(13) . . ?
C30 C29 Rh1 71.09(10) . . ?
C30 C29 C28 124.37(18) . . ?
C29 C30 Rh1 69.96(10) . . ?
C29 C30 C31 124.39(19) . . ?
C31 C30 Rh1 112.66(13) . . ?
C32A C31 C30 115.3(3) . . ?
C32B C31 C30 117.3(2) . . ?
C31 C32A C25 115.3(4) . . ?
C31 C32B C25 113.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_skp052_c2uc
_database_code_depnum_ccdc_archive 'CCDC 2019959'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H48 Cl Ir N2 Si'
_chemical_formula_sum            'C32 H48 Cl Ir N2 Si'
_chemical_formula_weight         716.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.271(7)
_cell_length_b                   9.5771(19)
_cell_length_c                   19.943(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.05(3)
_cell_angle_gamma                90
_cell_volume                     6191(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14664
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.462
_exptl_absorpt_correction_T_max  0.5865
_exptl_absorpt_correction_T_min  0.3054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12406
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.071
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4848
_reflns_number_total             6047
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0484
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C25(H25), C26(H26), C29(H29), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C31(H31A,H31B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.39881(2) 0.59060(2) 0.57478(2) 0.01441(4) Uani 1 1 d . . . . .
Cl1 Cl 0.35110(3) 0.65749(9) 0.63990(4) 0.02398(19) Uani 1 1 d . . . . .
Si1 Si 0.35361(3) 0.68289(9) 0.47755(4) 0.01465(19) Uani 1 1 d . . . . .
N1 N 0.36671(8) 0.6857(3) 0.39284(12) 0.0158(6) Uani 1 1 d . . . . .
N2 N 0.36770(8) 0.8633(3) 0.45856(13) 0.0162(6) Uani 1 1 d . . . . .
C1 C 0.29527(10) 0.6713(4) 0.46530(16) 0.0207(8) Uani 1 1 d . . . . .
H1 H 0.286970 0.714830 0.505715 0.025 Uiso 1 1 calc R . . . .
C2 C 0.28180(11) 0.5192(4) 0.45944(18) 0.0279(9) Uani 1 1 d . . . . .
C3 C 0.25489(12) 0.5013(5) 0.3983(2) 0.0352(10) Uani 1 1 d . . . . .
C4 C 0.24849(11) 0.6341(5) 0.36127(19) 0.0356(10) Uani 1 1 d . . . . .
C5 C 0.27044(10) 0.7349(4) 0.40002(17) 0.0265(8) Uani 1 1 d . . . . .
C6 C 0.29784(13) 0.4117(4) 0.5133(2) 0.0398(10) Uani 1 1 d . . . . .
H6A H 0.327610 0.400217 0.517966 0.060 Uiso 1 1 calc GR . . . .
H6B H 0.283920 0.322449 0.499897 0.060 Uiso 1 1 calc GR . . . .
H6C H 0.292484 0.441972 0.557446 0.060 Uiso 1 1 calc GR . . . .
C7 C 0.23578(15) 0.3659(5) 0.3683(2) 0.0561(14) Uani 1 1 d . . . . .
H7A H 0.246166 0.289186 0.400037 0.084 Uiso 1 1 calc GR . . . .
H7B H 0.243032 0.348752 0.324056 0.084 Uiso 1 1 calc GR . . . .
H7C H 0.205712 0.371641 0.361377 0.084 Uiso 1 1 calc GR . . . .
C8 C 0.22053(12) 0.6493(5) 0.2910(2) 0.0519(13) Uani 1 1 d . . . . .
H8A H 0.193067 0.613327 0.291889 0.078 Uiso 1 1 calc GR . . . .
H8B H 0.231849 0.596318 0.257508 0.078 Uiso 1 1 calc GR . . . .
H8C H 0.218430 0.748101 0.277962 0.078 Uiso 1 1 calc GR . . . .
C9 C 0.27033(12) 0.8871(4) 0.3836(2) 0.0375(10) Uani 1 1 d . . . . .
H9A H 0.273976 0.941276 0.426273 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.243993 0.912073 0.352787 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.292957 0.907754 0.361112 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.37836(9) 0.8198(3) 0.40150(15) 0.0162(7) Uani 1 1 d . . . . .
C11 C 0.40080(10) 0.9015(4) 0.35784(16) 0.0206(7) Uani 1 1 d . . . . .
C12 C 0.44366(10) 0.8966(4) 0.36944(18) 0.0247(8) Uani 1 1 d . . . . .
H12 H 0.458856 0.841847 0.406261 0.030 Uiso 1 1 calc R . . . .
C13 C 0.46427(12) 0.9700(4) 0.3283(2) 0.0326(9) Uani 1 1 d . . . . .
H13 H 0.493516 0.965926 0.336865 0.039 Uiso 1 1 calc R . . . .
C14 C 0.44227(13) 1.0498(4) 0.2744(2) 0.0356(10) Uani 1 1 d . . . . .
H14 H 0.456449 1.099568 0.245548 0.043 Uiso 1 1 calc R . . . .
C15 C 0.39982(13) 1.0572(4) 0.2625(2) 0.0362(10) Uani 1 1 d . . . . .
H15 H 0.384845 1.112598 0.225738 0.043 Uiso 1 1 calc R . . . .
C16 C 0.37903(11) 0.9840(4) 0.30414(18) 0.0292(9) Uani 1 1 d . . . . .
H16 H 0.349828 0.990076 0.296081 0.035 Uiso 1 1 calc R . . . .
C17 C 0.36762(10) 0.5899(4) 0.33503(15) 0.0197(7) Uani 1 1 d . . . . .
C18 C 0.41163(10) 0.5610(4) 0.32954(16) 0.0230(8) Uani 1 1 d . . . . .
H18A H 0.423714 0.646350 0.315400 0.035 Uiso 1 1 calc GR . . . .
H18B H 0.411651 0.487581 0.295310 0.035 Uiso 1 1 calc GR . . . .
H18C H 0.427946 0.530377 0.374355 0.035 Uiso 1 1 calc GR . . . .
C19 C 0.34842(11) 0.4532(4) 0.35104(17) 0.0265(8) Uani 1 1 d . . . . .
H19A H 0.363116 0.419221 0.396291 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.350436 0.383825 0.315847 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.319335 0.468664 0.351298 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.34159(11) 0.6487(4) 0.26726(16) 0.0292(9) Uani 1 1 d . . . . .
H20A H 0.314322 0.675630 0.273851 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.338456 0.577234 0.231287 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.355387 0.730714 0.253468 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.37932(11) 0.9895(3) 0.50169(17) 0.0226(8) Uani 1 1 d . . . . .
C22 C 0.42313(11) 0.9711(4) 0.54518(18) 0.0294(9) Uani 1 1 d . . . . .
H22A H 0.424360 0.887001 0.573596 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.430698 1.052705 0.574980 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.442400 0.961629 0.514853 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.34906(12) 1.0000(4) 0.54870(18) 0.0318(9) Uani 1 1 d . . . . .
H23A H 0.321023 1.012233 0.520720 0.048 Uiso 1 1 calc GR . . . .
H23B H 0.356368 1.080094 0.579609 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.350362 0.914261 0.575951 0.048 Uiso 1 1 calc GR . . . .
C24 C 0.37598(12) 1.1232(3) 0.45776(19) 0.0309(9) Uani 1 1 d . . . . .
H24A H 0.398154 1.124415 0.432716 0.046 Uiso 1 1 calc GR . . . .
H24B H 0.378438 1.205261 0.487783 0.046 Uiso 1 1 calc GR . . . .
H24C H 0.349210 1.125002 0.424840 0.046 Uiso 1 1 calc GR . . . .
C25 C 0.43652(10) 0.4716(4) 0.52463(15) 0.0189(7) Uani 1 1 d . . . . .
H25 H 0.422786 0.442760 0.476741 0.023 Uiso 1 1 calc R . . . .
C26 C 0.44988(9) 0.6129(3) 0.53063(15) 0.0180(7) Uani 1 1 d . . . . .
H26 H 0.443986 0.665355 0.486136 0.022 Uiso 1 1 calc R . . . .
C27 C 0.48854(10) 0.6603(4) 0.58145(16) 0.0225(8) Uani 1 1 d . . . . .
H27A H 0.489963 0.763524 0.580601 0.027 Uiso 1 1 calc R . . . .
H27B H 0.512982 0.623508 0.566686 0.027 Uiso 1 1 calc R . . . .
C28 C 0.49027(11) 0.6121(4) 0.65574(16) 0.0243(8) Uani 1 1 d . . . . .
H28A H 0.506748 0.525203 0.664717 0.029 Uiso 1 1 calc R . . . .
H28B H 0.504514 0.684261 0.688048 0.029 Uiso 1 1 calc R . . . .
C29 C 0.44830(10) 0.5857(4) 0.66965(15) 0.0196(7) Uani 1 1 d . . . . .
H29 H 0.442245 0.642354 0.708332 0.024 Uiso 1 1 calc R . . . .
C30 C 0.42894(11) 0.4563(4) 0.66128(15) 0.0210(8) Uani 1 1 d . . . . .
H30 H 0.411622 0.436572 0.695157 0.025 Uiso 1 1 calc R . . . .
C31 C 0.44596(12) 0.3278(4) 0.63402(17) 0.0284(9) Uani 1 1 d . . . . .
H31A H 0.424285 0.254987 0.624721 0.034 Uiso 1 1 calc R . . . .
H31B H 0.469260 0.291346 0.669707 0.034 Uiso 1 1 calc R . . . .
C32 C 0.46096(11) 0.3557(4) 0.56780(16) 0.0228(8) Uani 1 1 d . . . . .
H32A H 0.490493 0.381951 0.580067 0.027 Uiso 1 1 calc R . . . .
H32B H 0.458377 0.268976 0.540145 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.3552(10) . ?
Ir1 Si1 2.3423(11) . ?
Ir1 C25 2.107(3) . ?
Ir1 C26 2.094(3) . ?
Ir1 C29 2.211(3) . ?
Ir1 C30 2.203(3) . ?
Si1 N1 1.838(3) . ?
Si1 N2 1.852(3) . ?
Si1 C1 1.904(3) . ?
N1 C10 1.342(4) . ?
N1 C17 1.479(4) . ?
N2 C10 1.333(4) . ?
N2 C21 1.484(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.521(5) . ?
C1 C5 1.504(5) . ?
C2 C3 1.351(5) . ?
C2 C6 1.497(5) . ?
C3 C4 1.462(6) . ?
C3 C7 1.507(5) . ?
C4 C5 1.345(5) . ?
C4 C8 1.503(5) . ?
C5 C9 1.493(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.490(5) . ?
C11 C12 1.393(5) . ?
C11 C16 1.395(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.518(5) . ?
C17 C19 1.522(5) . ?
C17 C20 1.538(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.529(5) . ?
C21 C23 1.526(5) . ?
C21 C24 1.541(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.421(5) . ?
C25 C32 1.522(4) . ?
C26 H26 1.0000 . ?
C26 C27 1.516(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.541(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.505(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.389(5) . ?
C30 H30 1.0000 . ?
C30 C31 1.507(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.537(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 Ir1 Cl1 88.12(3) . . ?
C25 Ir1 Cl1 163.02(10) . . ?
C25 Ir1 Si1 98.69(9) . . ?
C25 Ir1 C29 89.23(12) . . ?
C25 Ir1 C30 80.87(12) . . ?
C26 Ir1 Cl1 156.37(9) . . ?
C26 Ir1 Si1 92.51(9) . . ?
C26 Ir1 C25 39.54(13) . . ?
C26 Ir1 C29 81.01(12) . . ?
C26 Ir1 C30 96.88(13) . . ?
C29 Ir1 Cl1 89.90(9) . . ?
C29 Ir1 Si1 158.68(9) . . ?
C30 Ir1 Cl1 88.35(9) . . ?
C30 Ir1 Si1 164.18(10) . . ?
C30 Ir1 C29 36.69(12) . . ?
N1 Si1 Ir1 121.68(9) . . ?
N1 Si1 N2 71.03(12) . . ?
N1 Si1 C1 109.23(13) . . ?
N2 Si1 Ir1 112.12(9) . . ?
N2 Si1 C1 109.03(14) . . ?
C1 Si1 Ir1 121.98(11) . . ?
C10 N1 Si1 90.98(19) . . ?
C10 N1 C17 129.6(3) . . ?
C17 N1 Si1 139.3(2) . . ?
C10 N2 Si1 90.7(2) . . ?
C10 N2 C21 131.7(3) . . ?
C21 N2 Si1 133.4(2) . . ?
Si1 C1 H1 109.3 . . ?
C2 C1 Si1 109.9(2) . . ?
C2 C1 H1 109.3 . . ?
C5 C1 Si1 115.6(2) . . ?
C5 C1 H1 109.3 . . ?
C5 C1 C2 103.1(3) . . ?
C3 C2 C1 108.3(3) . . ?
C3 C2 C6 128.1(4) . . ?
C6 C2 C1 123.5(3) . . ?
C2 C3 C4 109.7(3) . . ?
C2 C3 C7 126.9(4) . . ?
C4 C3 C7 123.3(4) . . ?
C3 C4 C8 122.9(4) . . ?
C5 C4 C3 109.7(3) . . ?
C5 C4 C8 127.4(4) . . ?
C4 C5 C1 109.1(4) . . ?
C4 C5 C9 126.9(3) . . ?
C9 C5 C1 123.9(3) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 126.6(3) . . ?
N2 C10 N1 106.5(3) . . ?
N2 C10 C11 126.9(3) . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 C16 118.8(3) . . ?
C16 C11 C10 120.3(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
N1 C17 C18 111.1(3) . . ?
N1 C17 C19 106.6(3) . . ?
N1 C17 C20 110.6(3) . . ?
C18 C17 C19 108.4(3) . . ?
C18 C17 C20 111.4(3) . . ?
C19 C17 C20 108.6(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 109.0(3) . . ?
N2 C21 C23 106.7(3) . . ?
N2 C21 C24 111.8(3) . . ?
C22 C21 C24 110.9(3) . . ?
C23 C21 C22 109.6(3) . . ?
C23 C21 C24 108.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Ir1 C25 H25 114.2 . . ?
C26 C25 Ir1 69.71(18) . . ?
C26 C25 H25 114.2 . . ?
C26 C25 C32 122.0(3) . . ?
C32 C25 Ir1 115.2(2) . . ?
C32 C25 H25 114.2 . . ?
Ir1 C26 H26 114.2 . . ?
C25 C26 Ir1 70.75(18) . . ?
C25 C26 H26 114.2 . . ?
C25 C26 C27 122.9(3) . . ?
C27 C26 Ir1 113.3(2) . . ?
C27 C26 H26 114.2 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C26 C27 C28 113.2(3) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C27 113.1(3) . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
Ir1 C29 H29 114.1 . . ?
C28 C29 Ir1 112.4(2) . . ?
C28 C29 H29 114.1 . . ?
C30 C29 Ir1 71.36(17) . . ?
C30 C29 C28 123.5(3) . . ?
C30 C29 H29 114.1 . . ?
Ir1 C30 H30 114.2 . . ?
C29 C30 Ir1 71.95(18) . . ?
C29 C30 H30 114.2 . . ?
C29 C30 C31 124.8(3) . . ?
C31 C30 Ir1 109.6(2) . . ?
C31 C30 H30 114.2 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 112.9(3) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C25 C32 C31 112.2(3) . . ?
C25 C32 H32A 109.2 . . ?
C25 C32 H32B 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_skpfkb15
_database_code_depnum_ccdc_archive 'CCDC 2019957'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H51 Ca I N2 Si'
_chemical_formula_sum            'C34 H51 Ca I N2 Si'
_chemical_formula_weight         682.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2454(7)
_cell_length_b                   12.6409(9)
_cell_length_c                   15.4096(9)
_cell_angle_alpha                105.459(5)
_cell_angle_beta                 107.476(5)
_cell_angle_gamma                100.998(5)
_cell_volume                     1753.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10809
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      1.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8563
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.155
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13758
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.081
_diffrn_reflns_theta_min         1.858
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5130
_reflns_number_total             6876
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.70083(2) 0.68596(2) 0.45804(2) 0.03460(7) Uani 1 1 d . . . . .
Ca1 Ca 0.53015(6) 0.75066(5) 0.28815(4) 0.02267(13) Uani 1 1 d . . . . .
Si1 Si 0.29199(8) 0.50915(6) 0.33525(5) 0.01832(16) Uani 1 1 d . . . . .
N1 N 0.1183(2) 0.41160(18) 0.30248(14) 0.0219(5) Uani 1 1 d . . . . .
N2 N 0.2849(2) 0.37226(17) 0.25515(14) 0.0199(5) Uani 1 1 d . . . . .
C1 C 0.2966(3) 0.6321(2) 0.29765(17) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.2431(3) 0.6350(2) 0.20140(17) 0.0228(6) Uani 1 1 d . . . . .
C3 C 0.2416(3) 0.7465(2) 0.20839(19) 0.0280(6) Uani 1 1 d . . . . .
C4 C 0.2935(3) 0.8156(2) 0.30837(19) 0.0260(6) Uani 1 1 d . . . . .
C5 C 0.3253(3) 0.7461(2) 0.36314(17) 0.0211(6) Uani 1 1 d . . . . .
C6 C 0.1874(4) 0.5337(3) 0.10813(18) 0.0396(8) Uani 1 1 d . . . . .
H6A H 0.208179 0.558274 0.058638 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.085784 0.502545 0.088335 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.232950 0.475920 0.118107 0.059 Uiso 1 1 calc GR . . . .
C7 C 0.1765(4) 0.7859(3) 0.1259(2) 0.0459(9) Uani 1 1 d . . . . .
H7A H 0.228715 0.864141 0.140436 0.069 Uiso 1 1 calc GR . . . .
H7B H 0.078430 0.780790 0.117175 0.069 Uiso 1 1 calc GR . . . .
H7C H 0.180971 0.738090 0.067587 0.069 Uiso 1 1 calc GR . . . .
C8 C 0.2998(3) 0.9402(2) 0.3472(2) 0.0404(8) Uani 1 1 d . . . . .
H8A H 0.384577 0.979851 0.404374 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.216841 0.945274 0.362958 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.301830 0.974572 0.298905 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.3702(3) 0.7827(2) 0.47218(18) 0.0317(7) Uani 1 1 d . . . . .
H9A H 0.436335 0.743478 0.496785 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.287402 0.763658 0.488381 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.415470 0.864079 0.500573 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.7766(3) 0.8071(2) 0.2626(2) 0.0277(6) Uani 1 1 d . . . . .
C11 C 0.7435(3) 0.9096(2) 0.2953(2) 0.0294(7) Uani 1 1 d . . . . .
C12 C 0.6221(3) 0.9095(3) 0.2211(2) 0.0336(7) Uani 1 1 d . . . . .
C13 C 0.5793(3) 0.8053(3) 0.1427(2) 0.0336(7) Uani 1 1 d . . . . .
C14 C 0.6749(3) 0.7420(2) 0.1694(2) 0.0297(7) Uani 1 1 d . . . . .
C15 C 0.9067(3) 0.7757(3) 0.3134(2) 0.0410(8) Uani 1 1 d . . . . .
H15A H 0.947583 0.822905 0.380675 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.976164 0.787779 0.284079 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.878911 0.696365 0.307507 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.8276(4) 1.0057(3) 0.3913(2) 0.0505(9) Uani 1 1 d . . . . .
H16A H 0.768238 1.052402 0.406456 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.910011 1.051996 0.387253 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.857999 0.973777 0.441245 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.5616(4) 1.0092(3) 0.2206(3) 0.0575(10) Uani 1 1 d . . . . .
H17A H 0.461637 0.980929 0.180420 0.086 Uiso 1 1 calc GR . . . .
H17B H 0.611350 1.058376 0.195453 0.086 Uiso 1 1 calc GR . . . .
H17C H 0.573359 1.051841 0.285513 0.086 Uiso 1 1 calc GR . . . .
C18 C 0.4644(4) 0.7720(4) 0.0434(2) 0.0627(11) Uani 1 1 d . . . . .
H18A H 0.404422 0.695275 0.025164 0.094 Uiso 1 1 calc GR . . . .
H18B H 0.508484 0.775555 -0.003090 0.094 Uiso 1 1 calc GR . . . .
H18C H 0.407466 0.824144 0.044982 0.094 Uiso 1 1 calc GR . . . .
C19 C 0.6772(4) 0.6296(3) 0.1044(2) 0.0492(9) Uani 1 1 d . . . . .
H19A H 0.700449 0.581387 0.141804 0.074 Uiso 1 1 calc GR . . . .
H19B H 0.747800 0.644441 0.076476 0.074 Uiso 1 1 calc GR . . . .
H19C H 0.584667 0.591681 0.053559 0.074 Uiso 1 1 calc GR . . . .
C20 C 0.1529(3) 0.3262(2) 0.25178(17) 0.0204(6) Uani 1 1 d . . . . .
C21 C 0.0619(3) 0.2048(2) 0.20256(17) 0.0204(6) Uani 1 1 d . . . . .
C22 C 0.0670(3) 0.1286(2) 0.25321(18) 0.0240(6) Uani 1 1 d . . . . .
H22 H 0.131544 0.152048 0.316723 0.029 Uiso 1 1 calc R . . . .
C23 C -0.0243(3) 0.0181(2) 0.2086(2) 0.0306(7) Uani 1 1 d . . . . .
H23 H -0.020024 -0.033651 0.241647 0.037 Uiso 1 1 calc R . . . .
C24 C -0.1219(3) -0.0160(3) 0.1150(2) 0.0389(8) Uani 1 1 d . . . . .
H24 H -0.185432 -0.089800 0.085881 0.047 Uiso 1 1 calc R . . . .
C25 C -0.1253(4) 0.0594(3) 0.0649(2) 0.0436(8) Uani 1 1 d . . . . .
H25 H -0.190031 0.035718 0.001425 0.052 Uiso 1 1 calc R . . . .
C26 C -0.0336(3) 0.1695(2) 0.10787(19) 0.0343(7) Uani 1 1 d . . . . .
H26 H -0.035776 0.219880 0.073481 0.041 Uiso 1 1 calc R . . . .
C27 C -0.0184(3) 0.4238(2) 0.3117(2) 0.0307(7) Uani 1 1 d . . . . .
C28 C -0.1107(4) 0.4358(3) 0.2184(2) 0.0515(9) Uani 1 1 d . . . . .
H28A H -0.057235 0.497261 0.205879 0.077 Uiso 1 1 calc GR . . . .
H28B H -0.195305 0.452338 0.225527 0.077 Uiso 1 1 calc GR . . . .
H28C H -0.137386 0.365393 0.165285 0.077 Uiso 1 1 calc GR . . . .
C29 C -0.0954(3) 0.3236(3) 0.3322(2) 0.0392(8) Uani 1 1 d . . . . .
H29A H -0.130441 0.255643 0.275596 0.059 Uiso 1 1 calc GR . . . .
H29B H -0.174262 0.340496 0.348472 0.059 Uiso 1 1 calc GR . . . .
H29C H -0.030027 0.311334 0.385332 0.059 Uiso 1 1 calc GR . . . .
C30 C 0.0240(3) 0.5347(2) 0.3963(2) 0.0396(8) Uani 1 1 d . . . . .
H30A H 0.087349 0.528478 0.453743 0.059 Uiso 1 1 calc GR . . . .
H30B H -0.060242 0.548201 0.406548 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.071545 0.597402 0.382245 0.059 Uiso 1 1 calc GR . . . .
C31 C 0.3914(3) 0.3170(2) 0.23168(18) 0.0239(6) Uani 1 1 d . . . . .
C32 C 0.4747(4) 0.2909(3) 0.3192(2) 0.0420(8) Uani 1 1 d . . . . .
H32A H 0.523171 0.361049 0.373602 0.063 Uiso 1 1 calc GR . . . .
H32B H 0.543743 0.254810 0.304697 0.063 Uiso 1 1 calc GR . . . .
H32C H 0.409844 0.240207 0.334629 0.063 Uiso 1 1 calc GR . . . .
C33 C 0.4915(3) 0.4042(3) 0.2109(2) 0.0378(7) Uani 1 1 d . . . . .
H33A H 0.437851 0.420712 0.155897 0.057 Uiso 1 1 calc GR . . . .
H33B H 0.564562 0.373154 0.197221 0.057 Uiso 1 1 calc GR . . . .
H33C H 0.535025 0.473574 0.266373 0.057 Uiso 1 1 calc GR . . . .
C34 C 0.3216(4) 0.2074(3) 0.1429(2) 0.0438(8) Uani 1 1 d . . . . .
H34A H 0.265918 0.149592 0.157847 0.066 Uiso 1 1 calc GR . . . .
H34B H 0.394479 0.180514 0.124863 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.260350 0.223022 0.090052 0.066 Uiso 1 1 calc GR . . . .
H1 H 0.368(3) 0.523(2) 0.4280(19) 0.044(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ca1 3.0851(6) . ?
Ca1 C1 2.637(3) . ?
Ca1 C2 2.744(3) . ?
Ca1 C3 2.825(3) . ?
Ca1 C4 2.780(3) . ?
Ca1 C5 2.681(3) . ?
Ca1 C10 2.664(3) . ?
Ca1 C11 2.625(3) . ?
Ca1 C12 2.637(3) . ?
Ca1 C13 2.669(3) . ?
Ca1 C14 2.673(3) . ?
Si1 N1 1.798(2) . ?
Si1 N2 1.812(2) . ?
Si1 C1 1.795(2) . ?
Si1 H1 1.35(3) . ?
Si1 H1 1.35(3) . ?
N1 C20 1.329(3) . ?
N1 C27 1.481(3) . ?
N2 C20 1.346(3) . ?
N2 C31 1.484(3) . ?
C1 C2 1.432(3) . ?
C1 C5 1.437(3) . ?
C2 C3 1.388(4) . ?
C2 C6 1.509(4) . ?
C3 C4 1.426(4) . ?
C3 C7 1.504(4) . ?
C4 C5 1.390(3) . ?
C4 C8 1.509(4) . ?
C5 C9 1.513(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.404(4) . ?
C10 C14 1.404(4) . ?
C10 C15 1.512(4) . ?
C11 C12 1.414(4) . ?
C11 C16 1.512(4) . ?
C12 C13 1.415(4) . ?
C12 C17 1.507(4) . ?
C13 C14 1.415(4) . ?
C13 C18 1.514(4) . ?
C14 C19 1.513(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.486(4) . ?
C21 C22 1.390(3) . ?
C21 C26 1.383(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.529(4) . ?
C27 C29 1.519(4) . ?
C27 C30 1.519(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.521(4) . ?
C31 C33 1.524(4) . ?
C31 C34 1.526(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ca1 I1 86.94(5) . . ?
C1 Ca1 C2 30.78(7) . . ?
C1 Ca1 C3 49.25(7) . . ?
C1 Ca1 C4 49.91(8) . . ?
C1 Ca1 C5 31.35(7) . . ?
C1 Ca1 C10 162.49(8) . . ?
C1 Ca1 C12 142.32(9) . . ?
C1 Ca1 C13 131.50(9) . . ?
C1 Ca1 C14 139.81(8) . . ?
C2 Ca1 I1 115.72(5) . . ?
C2 Ca1 C3 28.83(8) . . ?
C2 Ca1 C4 48.91(8) . . ?
C3 Ca1 I1 133.97(6) . . ?
C4 Ca1 I1 114.17(6) . . ?
C4 Ca1 C3 29.46(8) . . ?
C5 Ca1 I1 87.02(5) . . ?
C5 Ca1 C2 50.28(7) . . ?
C5 Ca1 C3 48.86(7) . . ?
C5 Ca1 C4 29.42(7) . . ?
C10 Ca1 I1 85.85(6) . . ?
C10 Ca1 C2 146.14(8) . . ?
C10 Ca1 C3 140.19(8) . . ?
C10 Ca1 C4 147.12(8) . . ?
C10 Ca1 C5 163.01(8) . . ?
C10 Ca1 C13 50.72(9) . . ?
C10 Ca1 C14 30.50(8) . . ?
C11 Ca1 I1 97.22(7) . . ?
C11 Ca1 C1 166.71(8) . . ?
C11 Ca1 C2 147.03(8) . . ?
C11 Ca1 C3 122.50(9) . . ?
C11 Ca1 C4 117.28(9) . . ?
C11 Ca1 C5 135.92(8) . . ?
C11 Ca1 C10 30.77(8) . . ?
C11 Ca1 C12 31.16(9) . . ?
C11 Ca1 C13 51.13(9) . . ?
C11 Ca1 C14 50.81(9) . . ?
C12 Ca1 I1 128.34(7) . . ?
C12 Ca1 C2 115.86(9) . . ?
C12 Ca1 C3 93.11(9) . . ?
C12 Ca1 C4 97.48(8) . . ?
C12 Ca1 C5 125.28(8) . . ?
C12 Ca1 C10 50.99(9) . . ?
C12 Ca1 C13 30.91(9) . . ?
C12 Ca1 C14 50.91(8) . . ?
C13 Ca1 I1 135.71(7) . . ?
C13 Ca1 C2 100.79(9) . . ?
C13 Ca1 C3 89.88(8) . . ?
C13 Ca1 C4 108.51(9) . . ?
C13 Ca1 C5 137.06(9) . . ?
C13 Ca1 C14 30.72(9) . . ?
C14 Ca1 I1 106.69(6) . . ?
C14 Ca1 C2 115.65(8) . . ?
C14 Ca1 C3 116.04(8) . . ?
C14 Ca1 C4 138.90(8) . . ?
C14 Ca1 C5 164.62(9) . . ?
N1 Si1 N2 72.64(10) . . ?
N1 Si1 H1 106.9(13) . . ?
N2 Si1 H1 110.0(12) . . ?
C1 Si1 N1 116.75(11) . . ?
C1 Si1 N2 121.33(10) . . ?
C1 Si1 H1 119.5(12) . . ?
H1 Si1 N1 106.9(13) . . ?
H1 Si1 N2 110.0(12) . . ?
H1 Si1 C1 119.5(12) . . ?
H1 Si1 H1 0(2) . . ?
C20 N1 Si1 91.09(16) . . ?
C20 N1 C27 133.1(2) . . ?
C27 N1 Si1 135.02(18) . . ?
C20 N2 Si1 89.95(16) . . ?
C20 N2 C31 130.8(2) . . ?
C31 N2 Si1 135.75(17) . . ?
Si1 C1 Ca1 122.11(12) . . ?
C2 C1 Ca1 78.75(15) . . ?
C2 C1 Si1 128.47(19) . . ?
C2 C1 C5 106.9(2) . . ?
C5 C1 Ca1 76.04(14) . . ?
C5 C1 Si1 123.11(18) . . ?
C1 C2 Ca1 70.47(14) . . ?
C1 C2 C6 126.5(2) . . ?
C3 C2 Ca1 78.82(16) . . ?
C3 C2 C1 108.0(2) . . ?
C3 C2 C6 125.3(2) . . ?
C6 C2 Ca1 120.13(19) . . ?
C2 C3 Ca1 72.35(15) . . ?
C2 C3 C4 108.7(2) . . ?
C2 C3 C7 126.3(3) . . ?
C4 C3 Ca1 73.52(15) . . ?
C4 C3 C7 124.4(3) . . ?
C7 C3 Ca1 126.9(2) . . ?
C3 C4 Ca1 77.02(15) . . ?
C3 C4 C8 125.5(2) . . ?
C5 C4 Ca1 71.36(15) . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 C8 126.1(2) . . ?
C8 C4 Ca1 121.80(19) . . ?
C1 C5 Ca1 72.62(14) . . ?
C1 C5 C9 126.3(2) . . ?
C4 C5 Ca1 79.22(15) . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 C9 125.4(2) . . ?
C9 C5 Ca1 118.28(18) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Ca1 73.09(16) . . ?
C11 C10 C14 108.2(3) . . ?
C11 C10 C15 126.6(3) . . ?
C14 C10 Ca1 75.11(16) . . ?
C14 C10 C15 124.9(3) . . ?
C15 C10 Ca1 122.39(18) . . ?
C10 C11 Ca1 76.15(16) . . ?
C10 C11 C12 108.2(3) . . ?
C10 C11 C16 125.7(3) . . ?
C12 C11 Ca1 74.89(16) . . ?
C12 C11 C16 126.0(3) . . ?
C16 C11 Ca1 117.31(18) . . ?
C11 C12 Ca1 73.95(15) . . ?
C11 C12 C13 107.8(2) . . ?
C11 C12 C17 125.8(3) . . ?
C13 C12 Ca1 75.78(16) . . ?
C13 C12 C17 126.0(3) . . ?
C17 C12 Ca1 122.4(2) . . ?
C12 C13 Ca1 73.31(15) . . ?
C12 C13 C14 107.6(3) . . ?
C12 C13 C18 127.0(3) . . ?
C14 C13 Ca1 74.81(15) . . ?
C14 C13 C18 125.1(3) . . ?
C18 C13 Ca1 123.2(2) . . ?
C10 C14 Ca1 74.39(15) . . ?
C10 C14 C13 108.3(2) . . ?
C10 C14 C19 125.6(3) . . ?
C13 C14 Ca1 74.48(15) . . ?
C13 C14 C19 125.8(3) . . ?
C19 C14 Ca1 122.32(19) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 N2 106.1(2) . . ?
N1 C20 C21 125.8(2) . . ?
N2 C20 C21 128.1(2) . . ?
C22 C21 C20 120.1(2) . . ?
C26 C21 C20 119.7(2) . . ?
C26 C21 C22 120.1(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
N1 C27 C28 108.0(2) . . ?
N1 C27 C29 111.9(2) . . ?
N1 C27 C30 104.9(2) . . ?
C29 C27 C28 111.6(3) . . ?
C29 C27 C30 110.3(2) . . ?
C30 C27 C28 109.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C32 108.8(2) . . ?
N2 C31 C33 106.3(2) . . ?
N2 C31 C34 112.3(2) . . ?
C32 C31 C33 110.0(3) . . ?
C32 C31 C34 110.1(2) . . ?
C33 C31 C34 109.2(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_skp140-p2(1)uc
_database_code_depnum_ccdc_archive 'CCDC 2019954'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 N2 Si'
_chemical_formula_sum            'C24 H36 N2 Si'
_chemical_formula_weight         380.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6931(17)
_cell_length_b                   16.799(3)
_cell_length_c                   16.673(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.11(3)
_cell_angle_gamma                90
_cell_volume                     2380.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15250
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      1.74
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.246
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14814
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.491
_diffrn_reflns_theta_min         1.741
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4932
_reflns_number_total             6591
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0844P)²+0.5285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1486
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.39690(4) 0.43241(2) 0.60340(2) 0.02575(11) Uani 1 1 d . . . . .
N1 N 0.32335(14) 0.51949(7) 0.64864(7) 0.0288(3) Uani 1 1 d . . . . .
N2 N 0.50064(13) 0.43948(7) 0.70963(7) 0.0272(2) Uani 1 1 d . . . . .
C1 C 0.27561(16) 0.35079(8) 0.56630(8) 0.0271(3) Uani 1 1 d . . . . .
C2 C 0.26480(17) 0.31286(9) 0.48733(8) 0.0288(3) Uani 1 1 d . . . . .
C3 C 0.15923(18) 0.25062(9) 0.48241(9) 0.0337(3) Uani 1 1 d . . . . .
C4 C 0.10127(18) 0.24802(9) 0.55638(10) 0.0354(3) Uani 1 1 d . . . . .
C5 C 0.17113(17) 0.30829(9) 0.60768(9) 0.0311(3) Uani 1 1 d . . . . .
C6 C 0.3564(2) 0.33477(11) 0.42348(10) 0.0407(4) Uani 1 1 d . . . . .
H6A H 0.357403 0.392791 0.417457 0.061 Uiso 1 1 calc GR . . . .
H6B H 0.307010 0.310523 0.370925 0.061 Uiso 1 1 calc GR . . . .
H6C H 0.464659 0.315292 0.440427 0.061 Uiso 1 1 calc GR . . . .
C7 C 0.1202(2) 0.19054(11) 0.41426(12) 0.0496(5) Uani 1 1 d . . . . .
H7A H 0.164263 0.208019 0.367712 0.074 Uiso 1 1 calc GR . . . .
H7B H 0.005662 0.185657 0.396927 0.074 Uiso 1 1 calc GR . . . .
H7C H 0.165128 0.138805 0.433760 0.074 Uiso 1 1 calc GR . . . .
C8 C -0.0146(3) 0.18779(13) 0.57503(15) 0.0587(5) Uani 1 1 d . . . . .
H8A H 0.029133 0.134156 0.573637 0.088 Uiso 1 1 calc GR . . . .
H8B H -0.113067 0.191824 0.533958 0.088 Uiso 1 1 calc GR . . . .
H8C H -0.035270 0.198171 0.629641 0.088 Uiso 1 1 calc GR . . . .
C9 C 0.1494(2) 0.32354(12) 0.69332(11) 0.0455(4) Uani 1 1 d . . . . .
H9A H 0.252057 0.333393 0.729425 0.068 Uiso 1 1 calc GR . . . .
H9B H 0.100312 0.276996 0.713026 0.068 Uiso 1 1 calc GR . . . .
H9C H 0.081757 0.370179 0.693416 0.068 Uiso 1 1 calc GR . . . .
C10 C 0.41985(15) 0.50547(8) 0.72061(8) 0.0256(3) Uani 1 1 d . . . . .
C11 C 0.43241(16) 0.55057(8) 0.79778(8) 0.0272(3) Uani 1 1 d . . . . .
C12 C 0.52713(18) 0.61762(9) 0.81415(9) 0.0336(3) Uani 1 1 d . . . . .
H12 H 0.584688 0.635727 0.775137 0.040 Uiso 1 1 calc R . . . .
C13 C 0.5375(2) 0.65816(10) 0.88766(10) 0.0404(4) Uani 1 1 d . . . . .
H13 H 0.602155 0.704105 0.899081 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4543(2) 0.63167(11) 0.94368(10) 0.0445(4) Uani 1 1 d . . . . .
H14 H 0.462582 0.659274 0.994138 0.053 Uiso 1 1 calc R . . . .
C15 C 0.3587(2) 0.56552(11) 0.92792(11) 0.0433(4) Uani 1 1 d . . . . .
H15 H 0.300721 0.548182 0.967048 0.052 Uiso 1 1 calc R . . . .
C16 C 0.34746(18) 0.52437(9) 0.85474(10) 0.0347(3) Uani 1 1 d . . . . .
H16 H 0.282210 0.478626 0.843616 0.042 Uiso 1 1 calc R . . . .
C17 C 0.19086(17) 0.57620(9) 0.62337(10) 0.0331(3) Uani 1 1 d . . . . .
C18 C 0.0467(2) 0.54406(13) 0.65144(12) 0.0488(4) Uani 1 1 d . . . . .
H18A H 0.023615 0.490101 0.629931 0.073 Uiso 1 1 calc GR . . . .
H18B H -0.043746 0.578676 0.630901 0.073 Uiso 1 1 calc GR . . . .
H18C H 0.067581 0.542772 0.711515 0.073 Uiso 1 1 calc GR . . . .
C19 C 0.2308(2) 0.65908(10) 0.65800(13) 0.0503(5) Uani 1 1 d . . . . .
H19A H 0.234919 0.658664 0.717194 0.075 Uiso 1 1 calc GR . . . .
H19B H 0.149940 0.696700 0.631298 0.075 Uiso 1 1 calc GR . . . .
H19C H 0.333299 0.675336 0.647859 0.075 Uiso 1 1 calc GR . . . .
C20 C 0.1604(2) 0.57892(10) 0.52997(10) 0.0418(4) Uani 1 1 d . . . . .
H20A H 0.252229 0.601611 0.512761 0.063 Uiso 1 1 calc GR . . . .
H20B H 0.067898 0.612043 0.509097 0.063 Uiso 1 1 calc GR . . . .
H20C H 0.141633 0.524857 0.508016 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.64261(17) 0.40352(9) 0.76120(9) 0.0307(3) Uani 1 1 d . . . . .
C22 C 0.6058(3) 0.36867(15) 0.83880(13) 0.0655(7) Uani 1 1 d . . . . .
H22A H 0.575145 0.411478 0.872205 0.098 Uiso 1 1 calc GR . . . .
H22B H 0.699162 0.341527 0.870000 0.098 Uiso 1 1 calc GR . . . .
H22C H 0.519187 0.330462 0.824415 0.098 Uiso 1 1 calc GR . . . .
C23 C 0.7740(2) 0.46450(13) 0.78177(19) 0.0707(7) Uani 1 1 d . . . . .
H23A H 0.787754 0.490966 0.731355 0.106 Uiso 1 1 calc GR . . . .
H23B H 0.872110 0.437720 0.807557 0.106 Uiso 1 1 calc GR . . . .
H23C H 0.747012 0.504159 0.819662 0.106 Uiso 1 1 calc GR . . . .
C24 C 0.6937(2) 0.33794(12) 0.70998(12) 0.0492(5) Uani 1 1 d . . . . .
H24A H 0.609655 0.298263 0.696275 0.074 Uiso 1 1 calc GR . . . .
H24B H 0.789097 0.312477 0.741196 0.074 Uiso 1 1 calc GR . . . .
H24C H 0.715398 0.360708 0.659379 0.074 Uiso 1 1 calc GR . . . .
H1 H 0.4912(19) 0.4634(10) 0.5568(10) 0.026(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.8219(13) . ?
Si1 N2 1.8149(13) . ?
Si1 C1 1.7609(15) . ?
Si1 H1 1.347(16) . ?
N1 C10 1.3329(17) . ?
N1 C17 1.4860(18) . ?
N2 C10 1.3451(18) . ?
N2 C21 1.4772(18) . ?
C1 C2 1.4479(19) . ?
C1 C5 1.440(2) . ?
C2 C3 1.382(2) . ?
C2 C6 1.503(2) . ?
C3 C4 1.427(2) . ?
C3 C7 1.504(2) . ?
C4 C5 1.381(2) . ?
C4 C8 1.506(2) . ?
C5 C9 1.501(2) . ?
C10 C11 1.4774(19) . ?
C11 C12 1.388(2) . ?
C11 C16 1.391(2) . ?
C12 C13 1.388(2) . ?
C13 C14 1.370(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.388(2) . ?
C17 C18 1.525(2) . ?
C17 C19 1.519(2) . ?
C17 C20 1.525(2) . ?
C21 C22 1.514(2) . ?
C21 C23 1.519(2) . ?
C21 C24 1.516(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 N1 71.89(5) . . ?
C1 Si1 N1 122.30(6) . . ?
C1 Si1 N2 122.15(6) . . ?
H1 Si1 N1 103.8(7) . . ?
H1 Si1 N2 107.4(7) . . ?
H1 Si1 C1 119.4(7) . . ?
C10 N1 Si1 91.24(9) . . ?
C10 N1 C17 132.26(12) . . ?
C17 N1 Si1 135.71(9) . . ?
C10 N2 Si1 91.15(8) . . ?
C10 N2 C21 130.85(12) . . ?
C21 N2 Si1 136.44(10) . . ?
C2 C1 Si1 125.59(11) . . ?
C5 C1 Si1 127.53(11) . . ?
C5 C1 C2 106.88(12) . . ?
C1 C2 C6 126.39(14) . . ?
C3 C2 C1 107.61(13) . . ?
C3 C2 C6 125.96(13) . . ?
C2 C3 C4 108.79(13) . . ?
C2 C3 C7 126.46(16) . . ?
C4 C3 C7 124.57(15) . . ?
C3 C4 C8 124.87(15) . . ?
C5 C4 C3 108.88(13) . . ?
C5 C4 C8 126.23(16) . . ?
C1 C5 C9 126.08(14) . . ?
C4 C5 C1 107.84(13) . . ?
C4 C5 C9 125.99(15) . . ?
N1 C10 N2 105.72(12) . . ?
N1 C10 C11 127.66(12) . . ?
N2 C10 C11 126.58(12) . . ?
C12 C11 C10 121.32(13) . . ?
C12 C11 C16 120.04(13) . . ?
C16 C11 C10 118.64(13) . . ?
C11 C12 C13 119.85(15) . . ?
C14 C13 C12 119.77(16) . . ?
C13 C14 C15 120.99(15) . . ?
C14 C15 C16 119.81(16) . . ?
C15 C16 C11 119.54(15) . . ?
N1 C17 C18 108.91(13) . . ?
N1 C17 C19 112.21(12) . . ?
N1 C17 C20 105.47(13) . . ?
C19 C17 C18 110.16(16) . . ?
C19 C17 C20 109.73(14) . . ?
C20 C17 C18 110.26(14) . . ?
N2 C21 C22 110.78(14) . . ?
N2 C21 C23 110.64(13) . . ?
N2 C21 C24 106.08(12) . . ?
C22 C21 C23 110.58(19) . . ?
C22 C21 C24 109.86(15) . . ?
C24 C21 C23 108.77(16) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
